Reaction Routes of
H3C2N
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ19 TS69
C3v ENERGY= 0.0 kJ/mol ( -132.7549290 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.0456412
CONNECTIONS:
o TS0 (272.3) o EQ1
o TS1 (411.9) o EQ2
o TS2 (419.2) o EQ3
o TS3 (451.2) o EQ6
o UDC0 o
o UDC1 o
o UDC2 o
C3v ENERGY= 100.7 kJ/mol ( -132.7165706 Hartree)
Energy+ZPE= 100.2 kJ/mol ZPE= 0.0454664
CONNECTIONS:
o TS0 (272.3) o EQ0
o TS4 (384.3) o EQ3
o TS5 (570.5) o EQ5
o TS6 (576.7) o EQ5
o TS7 (567.6) o EQ15
o TS8 (543.5) o DDC0
o TS9 (590.9) o DDC1
o UDC3 o
o UDC4 o
o UDC5 o
Cs ENERGY= 115.0 kJ/mol ( -132.7111419 Hartree)
Energy+ZPE= 110.4 kJ/mol ZPE= 0.0438832
CONNECTIONS:
o TS1 (411.9) o EQ0
o TS10 (180.4) o EQ2
o TS11 (522.7) o EQ4
o TS12 (478.3) o EQ6
o TS13 (496.0) o EQ6
o TS14 (514.5) o EQ6
o TS15 (444.9) o EQ7
o TS16 (451.4) o EQ7
o TS17 (437.5) o EQ10
o UDC6 o
o UDC7 o
o UDC8 o
Cs ENERGY= 197.7 kJ/mol ( -132.6796436 Hartree)
Energy+ZPE= 196.4 kJ/mol ZPE= 0.0451590
CONNECTIONS:
o TS2 (419.2) o EQ0
o TS4 (384.3) o EQ1
o TS18 (509.6) o EQ3
o TS19 (626.6) o EQ3
o TS20 (410.8) o EQ5
o TS21 (440.9) o EQ5
o TS22 (507.0) o EQ5
o TS23 (483.5) o EQ6
o TS24 (470.9) o EQ10
o TS25 (606.6) o DDC2
o UDC9 o
o UDC10 o
Cs ENERGY= 201.9 kJ/mol ( -132.6780397 Hartree)
Energy+ZPE= 197.7 kJ/mol ZPE= 0.0440572
CONNECTIONS:
o TS11 (522.7) o EQ2
o TS26 (207.7) o EQ4
o TS27 (505.8) o EQ8
o TS28 (513.6) o EQ8
o TS29 (408.7) o EQ9
o TS30 (413.0) o EQ9
o TS31 (643.6) o EQ12
o TS32 (603.2) o DDC3
o TS33 (604.2) o DDC4
o TS34 (845.8) o DDC5
o UDC11 o
o UDC12 o
Cs ENERGY= 223.8 kJ/mol ( -132.6696774 Hartree)
Energy+ZPE= 217.3 kJ/mol ZPE= 0.0431663
CONNECTIONS:
o TS5 (570.5) o EQ1
o TS6 (576.7) o EQ1
o TS20 (410.8) o EQ3
o TS21 (440.9) o EQ3
o TS22 (507.0) o EQ3
o TS35 (281.5) o EQ5
o TS36 (440.0) o EQ5
o TS37 (550.8) o EQ13
o TS38 (647.8) o EQ14
o TS39 (655.7) o EQ14
o TS40 (662.0) o EQ16
o TS41 (646.4) o EQ17
o TS42 (639.5) o DDC6
o UDC13 o
o UDC14 o
Cs ENERGY= 329.9 kJ/mol ( -132.6292824 Hartree)
Energy+ZPE= 326.8 kJ/mol ZPE= 0.0444573
CONNECTIONS:
o TS3 (451.2) o EQ0
o TS12 (478.3) o EQ2
o TS13 (496.0) o EQ2
o TS14 (514.5) o EQ2
o TS23 (483.5) o EQ3
o TS43 (556.6) o EQ7
o TS44 (568.2) o EQ7
o TS45 (613.0) o EQ8
o TS46 (540.0) o EQ13
o TS47 (598.1) o EQ14
o TS48 (739.2) o DDC7
o UDC15 o
Cs ENERGY= 357.2 kJ/mol ( -132.6188652 Hartree)
Energy+ZPE= 351.6 kJ/mol ZPE= 0.0434897
CONNECTIONS:
o TS15 (444.9) o EQ2
o TS16 (451.4) o EQ2
o TS43 (556.6) o EQ6
o TS44 (568.2) o EQ6
o TS49 (460.7) o EQ7
o TS50 (512.5) o EQ8
o TS51 (435.2) o EQ10
o TS52 (442.1) o EQ11
o TS53 (586.7) o EQ14
o TS54 (585.2) o EQ18
o UDC16 o
o UDC17 o
Cs ENERGY= 394.0 kJ/mol ( -132.6048621 Hartree)
Energy+ZPE= 391.5 kJ/mol ZPE= 0.0446869
CONNECTIONS:
o TS27 (505.8) o EQ4
o TS28 (513.6) o EQ4
o TS45 (613.0) o EQ6
o TS50 (512.5) o EQ7
o TS55 (591.5) o EQ8
o TS56 (412.9) o EQ9
o TS57 (823.7) o EQ18
o TS58 (760.0) o DDC8
o UDC18 o
C1 ENERGY= 407.0 kJ/mol ( -132.5999184 Hartree)
Energy+ZPE= 399.8 kJ/mol ZPE= 0.0429131
CONNECTIONS:
o TS29 (408.7) o EQ4
o TS30 (413.0) o EQ4
o TS56 (412.9) o EQ8
o TS59 (417.0) o EQ9
C1 ENERGY= 426.8 kJ/mol ( -132.5923615 Hartree)
Energy+ZPE= 416.6 kJ/mol ZPE= 0.0417704
CONNECTIONS:
o TS17 (437.5) o EQ2
o TS24 (470.9) o EQ3
o TS51 (435.2) o EQ7
o TS60 (447.9) o EQ10
o TS61 (432.4) o EQ11
o UDC19 o
[ EQ11 ] C1 ENERGY= 429.1 kJ/mol ( -132.5914765 Hartree)
Energy+ZPE= 419.7 kJ/mol ZPE= 0.0420645
CONNECTIONS:
o TS52 (442.1) o EQ7
o TS61 (432.4) o EQ10
o TS62 (464.9) o EQ11
o UDC20 o
[ EQ12 ] C3v ENERGY= 514.6 kJ/mol ( -132.5589135 Hartree)
Energy+ZPE= 515.9 kJ/mol ZPE= 0.0461495
CONNECTIONS:
o TS31 (643.6) o EQ4
o TS63 (651.9) o EQ12
o TS64 (757.9) o DDC9
o UDC21 o
o UDC22 o
o UDC23 o
[ EQ13 ] C1 ENERGY= 539.1 kJ/mol ( -132.5495969 Hartree)
Energy+ZPE= 527.9 kJ/mol ZPE= 0.0413591
CONNECTIONS:
o TS37 (550.8) o EQ5
o TS46 (540.0) o EQ6
o TS65 (539.2) o EQ13
o UDC24 o
[ EQ14 ] Cs ENERGY= 554.2 kJ/mol ( -132.5438566 Hartree)
Energy+ZPE= 544.7 kJ/mol ZPE= 0.0420218
CONNECTIONS:
o TS38 (647.8) o EQ5
o TS39 (655.7) o EQ5
o TS47 (598.1) o EQ6
o TS53 (586.7) o EQ7
o TS66 (599.4) o EQ16
o UDC25 o
o UDC26 o
[ EQ15 ] C2v ENERGY= 555.6 kJ/mol ( -132.5433256 Hartree)
Energy+ZPE= 530.6 kJ/mol ZPE= 0.0361018
CONNECTIONS:
o TS7 (567.6) o EQ1
o UDC27 o
o UDC28 o
o UDC29 o
[ EQ16 ] Cs ENERGY= 555.8 kJ/mol ( -132.5432484 Hartree)
Energy+ZPE= 547.3 kJ/mol ZPE= 0.0424112
CONNECTIONS:
o TS40 (662.0) o EQ5
o TS66 (599.4) o EQ14
o TS67 (556.1) o EQ16
[ EQ17 ] C2v ENERGY= 573.6 kJ/mol ( -132.5364379 Hartree)
Energy+ZPE= 562.9 kJ/mol ZPE= 0.0415588
CONNECTIONS:
o TS41 (646.4) o EQ5
o TS68 (585.8) o EQ18
[ EQ18 ] Cs ENERGY= 585.2 kJ/mol ( -132.5320513 Hartree)
Energy+ZPE= 570.7 kJ/mol ZPE= 0.0401169
CONNECTIONS:
o TS54 (585.2) o EQ7
o TS57 (823.7) o EQ8
o TS68 (585.8) o EQ17
[ TS0 ] Animation Cs ENERGY= 272.3 kJ/mol
Energy+ZPE= 264.7 kJ/mol ZPE= 0.0427499
CONNECTIONS:
o EQ0 o EQ1
[ TS1 ] Animation Cs ENERGY= 411.9 kJ/mol
Energy+ZPE= 390.6 kJ/mol ZPE= 0.0375382
CONNECTIONS:
o EQ0 o EQ2
[ TS2 ] Animation C1 ENERGY= 419.2 kJ/mol
Energy+ZPE= 403.7 kJ/mol ZPE= 0.0397301
CONNECTIONS:
o EQ0 o EQ3
[ TS3 ] Animation Cs ENERGY= 451.2 kJ/mol
Energy+ZPE= 435.2 kJ/mol ZPE= 0.0395647
CONNECTIONS:
o EQ0 o EQ6
[ TS4 ] Animation Cs ENERGY= 384.3 kJ/mol
Energy+ZPE= 371.4 kJ/mol ZPE= 0.0407311
CONNECTIONS:
o EQ1 o EQ3
[ TS5 ] Animation C1 ENERGY= 570.5 kJ/mol
Energy+ZPE= 550.2 kJ/mol ZPE= 0.0379274
CONNECTIONS:
o EQ1 o EQ5
[ TS6 ] Animation C1 ENERGY= 576.7 kJ/mol
Energy+ZPE= 556.1 kJ/mol ZPE= 0.0378024
CONNECTIONS:
o EQ1 o EQ5
[ TS7 ] Animation Cs ENERGY= 567.6 kJ/mol
Energy+ZPE= 539.6 kJ/mol ZPE= 0.0349676
CONNECTIONS:
o EQ1 o EQ15
[ TS8 ] Animation C1 ENERGY= 543.5 kJ/mol
Energy+ZPE= 511.7 kJ/mol ZPE= 0.0335312
CONNECTIONS:
o EQ1 o DDC0
[ TS9 ] Animation Cs ENERGY= 590.9 kJ/mol
Energy+ZPE= 567.7 kJ/mol ZPE= 0.0368037
CONNECTIONS:
o EQ1 o DDC1
[ TS10 ] Animation C2v ENERGY= 180.4 kJ/mol
Energy+ZPE= 169.7 kJ/mol ZPE= 0.0415540
CONNECTIONS:
o EQ2 o EQ2
[ TS11 ] Animation C1 ENERGY= 522.7 kJ/mol
Energy+ZPE= 499.0 kJ/mol ZPE= 0.0366152
CONNECTIONS:
o EQ2 o EQ4
[ TS12 ] Animation C1 ENERGY= 478.3 kJ/mol
Energy+ZPE= 468.1 kJ/mol ZPE= 0.0417384
CONNECTIONS:
o EQ2 o EQ6
[ TS13 ] Animation Cs ENERGY= 496.0 kJ/mol
Energy+ZPE= 483.1 kJ/mol ZPE= 0.0407147
CONNECTIONS:
o EQ2 o EQ6
[ TS14 ] Animation C1 ENERGY= 514.5 kJ/mol
Energy+ZPE= 503.2 kJ/mol ZPE= 0.0413520
CONNECTIONS:
o EQ2 o EQ6
[ TS15 ] Animation C1 ENERGY= 444.9 kJ/mol
Energy+ZPE= 431.9 kJ/mol ZPE= 0.0406969
CONNECTIONS:
o EQ2 o EQ7
[ TS16 ] Animation C1 ENERGY= 451.4 kJ/mol
Energy+ZPE= 439.3 kJ/mol ZPE= 0.0410513
CONNECTIONS:
o EQ2 o EQ7
[ TS17 ] Animation C1 ENERGY= 437.5 kJ/mol
Energy+ZPE= 422.3 kJ/mol ZPE= 0.0398677
CONNECTIONS:
o EQ2 o EQ10
[ TS18 ] Animation Cs ENERGY= 509.6 kJ/mol
Energy+ZPE= 488.3 kJ/mol ZPE= 0.0375377
CONNECTIONS:
o EQ3 o EQ3
[ TS19 ] Animation Cs ENERGY= 626.6 kJ/mol
Energy+ZPE= 602.0 kJ/mol ZPE= 0.0362891
CONNECTIONS:
o EQ3 o EQ3
[ TS20 ] Animation C1 ENERGY= 410.8 kJ/mol
Energy+ZPE= 400.0 kJ/mol ZPE= 0.0415328
CONNECTIONS:
o EQ3 o EQ5
[ TS21 ] Animation C1 ENERGY= 440.9 kJ/mol
Energy+ZPE= 428.3 kJ/mol ZPE= 0.0408322
CONNECTIONS:
o EQ3 o EQ5
[ TS22 ] Animation Cs ENERGY= 507.0 kJ/mol
Energy+ZPE= 484.8 kJ/mol ZPE= 0.0372035
CONNECTIONS:
o EQ3 o EQ5
[ TS23 ] Animation C1 ENERGY= 483.5 kJ/mol
Energy+ZPE= 469.5 kJ/mol ZPE= 0.0402913
CONNECTIONS:
o EQ3 o EQ6
[ TS24 ] Animation C1 ENERGY= 470.9 kJ/mol
Energy+ZPE= 452.8 kJ/mol ZPE= 0.0387306
CONNECTIONS:
o EQ3 o EQ10
[ TS25 ] Animation C1 ENERGY= 606.6 kJ/mol
Energy+ZPE= 577.6 kJ/mol ZPE= 0.0346013
CONNECTIONS:
o EQ3 o DDC2
[ TS26 ] Animation C2v ENERGY= 207.7 kJ/mol
Energy+ZPE= 199.7 kJ/mol ZPE= 0.0426043
CONNECTIONS:
o EQ4 o EQ4
[ TS27 ] Animation Cs ENERGY= 505.8 kJ/mol
Energy+ZPE= 495.9 kJ/mol ZPE= 0.0418561
CONNECTIONS:
o EQ4 o EQ8
[ TS28 ] Animation C1 ENERGY= 513.6 kJ/mol
Energy+ZPE= 501.4 kJ/mol ZPE= 0.0409899
CONNECTIONS:
o EQ4 o EQ8
[ TS29 ] Animation C1 ENERGY= 408.7 kJ/mol
Energy+ZPE= 397.7 kJ/mol ZPE= 0.0414434
CONNECTIONS:
o EQ4 o EQ9
[ TS30 ] Animation C1 ENERGY= 413.0 kJ/mol
Energy+ZPE= 401.2 kJ/mol ZPE= 0.0411628
CONNECTIONS:
o EQ4 o EQ9
[ TS31 ] Animation Cs ENERGY= 643.6 kJ/mol
Energy+ZPE= 626.0 kJ/mol ZPE= 0.0389558
CONNECTIONS:
o EQ4 o EQ12
[ TS32 ] Animation C1 ENERGY= 603.2 kJ/mol
Energy+ZPE= 566.0 kJ/mol ZPE= 0.0314743
CONNECTIONS:
o EQ4 o DDC3
[ TS33 ] Animation C1 ENERGY= 604.2 kJ/mol
Energy+ZPE= 566.7 kJ/mol ZPE= 0.0313710
CONNECTIONS:
o EQ4 o DDC4
[ TS34 ] Animation C1 ENERGY= 845.8 kJ/mol
Energy+ZPE= 814.7 kJ/mol ZPE= 0.0337993
CONNECTIONS:
o EQ4 o DDC5
[ TS35 ] Animation C2v ENERGY= 281.5 kJ/mol
Energy+ZPE= 269.9 kJ/mol ZPE= 0.0412362
CONNECTIONS:
o EQ5 o EQ5
[ TS36 ] Animation Cs ENERGY= 440.0 kJ/mol
Energy+ZPE= 428.0 kJ/mol ZPE= 0.0410852
CONNECTIONS:
o EQ5 o EQ5
[ TS37 ] Animation C1 ENERGY= 550.8 kJ/mol
Energy+ZPE= 532.3 kJ/mol ZPE= 0.0385868
CONNECTIONS:
o EQ5 o EQ13
[ TS38 ] Animation C1 ENERGY= 647.8 kJ/mol
Energy+ZPE= 627.5 kJ/mol ZPE= 0.0379181
CONNECTIONS:
o EQ5 o EQ14
[ TS39 ] Animation C1 ENERGY= 655.7 kJ/mol
Energy+ZPE= 636.1 kJ/mol ZPE= 0.0381743
CONNECTIONS:
o EQ5 o EQ14
[ TS40 ] Animation C1 ENERGY= 662.0 kJ/mol
Energy+ZPE= 641.1 kJ/mol ZPE= 0.0376844
CONNECTIONS:
o EQ5 o EQ16
[ TS41 ] Animation C1 ENERGY= 646.4 kJ/mol
Energy+ZPE= 626.9 kJ/mol ZPE= 0.0381979
CONNECTIONS:
o EQ5 o EQ17
[ TS42 ] Animation C1 ENERGY= 639.5 kJ/mol
Energy+ZPE= 604.6 kJ/mol ZPE= 0.0323496
CONNECTIONS:
o EQ5 o DDC6
[ TS43 ] Animation C1 ENERGY= 556.6 kJ/mol
Energy+ZPE= 540.4 kJ/mol ZPE= 0.0394596
CONNECTIONS:
o EQ6 o EQ7
[ TS44 ] Animation C1 ENERGY= 568.2 kJ/mol
Energy+ZPE= 552.5 kJ/mol ZPE= 0.0396499
CONNECTIONS:
o EQ6 o EQ7
[ TS45 ] Animation C1 ENERGY= 613.0 kJ/mol
Energy+ZPE= 592.6 kJ/mol ZPE= 0.0378576
CONNECTIONS:
o EQ6 o EQ8
[ TS46 ] Animation C1 ENERGY= 540.0 kJ/mol
Energy+ZPE= 528.1 kJ/mol ZPE= 0.0411086
CONNECTIONS:
o EQ6 o EQ13
[ TS47 ] Animation C1 ENERGY= 598.1 kJ/mol
Energy+ZPE= 581.0 kJ/mol ZPE= 0.0391452
CONNECTIONS:
o EQ6 o EQ14
[ TS48 ] Animation C1 ENERGY= 739.2 kJ/mol
Energy+ZPE= 707.3 kJ/mol ZPE= 0.0334802
CONNECTIONS:
o EQ6 o DDC7
[ TS49 ] Animation Cs ENERGY= 460.7 kJ/mol
Energy+ZPE= 450.5 kJ/mol ZPE= 0.0417436
CONNECTIONS:
o EQ7 o EQ7
[ TS50 ] Animation C1 ENERGY= 512.5 kJ/mol
Energy+ZPE= 497.0 kJ/mol ZPE= 0.0397511
CONNECTIONS:
o EQ7 o EQ8
[ TS51 ] Animation C1 ENERGY= 435.2 kJ/mol
Energy+ZPE= 424.5 kJ/mol ZPE= 0.0415624
CONNECTIONS:
o EQ7 o EQ10
[ TS52 ] Animation C1 ENERGY= 442.1 kJ/mol
Energy+ZPE= 431.5 kJ/mol ZPE= 0.0416211
CONNECTIONS:
o EQ7 o EQ11
[ TS53 ] Animation C1 ENERGY= 586.7 kJ/mol
Energy+ZPE= 575.7 kJ/mol ZPE= 0.0414450
CONNECTIONS:
o EQ7 o EQ14
[ TS54 ] Animation C1 ENERGY= 585.2 kJ/mol
Energy+ZPE= 570.4 kJ/mol ZPE= 0.0400069
CONNECTIONS:
o EQ7 o EQ18
[ TS55 ] Animation Cs ENERGY= 591.5 kJ/mol
Energy+ZPE= 578.2 kJ/mol ZPE= 0.0405653
CONNECTIONS:
o EQ8 o EQ8
[ TS56 ] Animation C1 ENERGY= 412.9 kJ/mol
Energy+ZPE= 406.5 kJ/mol ZPE= 0.0432013
CONNECTIONS:
o EQ8 o EQ9
[ TS57 ] Animation C1 ENERGY= 823.7 kJ/mol
Energy+ZPE= 795.7 kJ/mol ZPE= 0.0349607
CONNECTIONS:
o EQ8 o EQ18
[ TS58 ] Animation C1 ENERGY= 760.0 kJ/mol
Energy+ZPE= 725.9 kJ/mol ZPE= 0.0326693
CONNECTIONS:
o EQ8 o DDC8
[ TS59 ] Animation Cs ENERGY= 417.0 kJ/mol
Energy+ZPE= 407.0 kJ/mol ZPE= 0.0418485
CONNECTIONS:
o EQ9 o EQ9
[ TS60 ] Animation Cs ENERGY= 447.9 kJ/mol
Energy+ZPE= 438.1 kJ/mol ZPE= 0.0419064
CONNECTIONS:
o EQ10 o EQ10
[ TS61 ] Animation C1 ENERGY= 432.4 kJ/mol
Energy+ZPE= 419.1 kJ/mol ZPE= 0.0405674
CONNECTIONS:
o EQ10 o EQ11
[ TS62 ] Animation Cs ENERGY= 464.9 kJ/mol
Energy+ZPE= 454.7 kJ/mol ZPE= 0.0417695
CONNECTIONS:
o EQ11 o EQ11
[ TS63 ] Animation Cs ENERGY= 651.9 kJ/mol
Energy+ZPE= 646.0 kJ/mol ZPE= 0.0433826
CONNECTIONS:
o EQ12 o EQ12
[ TS64 ] Animation C1 ENERGY= 757.9 kJ/mol
Energy+ZPE= 728.3 kJ/mol ZPE= 0.0343482
CONNECTIONS:
o EQ12 o DDC9
[ TS65 ] Animation Cs ENERGY= 539.2 kJ/mol
Energy+ZPE= 527.0 kJ/mol ZPE= 0.0409977
CONNECTIONS:
o EQ13 o EQ13
[ TS66 ] Animation C1 ENERGY= 599.4 kJ/mol
Energy+ZPE= 585.3 kJ/mol ZPE= 0.0402842
CONNECTIONS:
o EQ14 o EQ16
[ TS67 ] Animation C2v ENERGY= 556.1 kJ/mol
Energy+ZPE= 546.3 kJ/mol ZPE= 0.0419144
CONNECTIONS:
o EQ16 o EQ16
[ TS68 ] Animation Cs ENERGY= 585.8 kJ/mol
Energy+ZPE= 571.7 kJ/mol ZPE= 0.0402814
CONNECTIONS:
o EQ17 o EQ18
[ DDC0 ]
C1 ENERGY= 532.0 kJ/mol
FRAGMENTS:
HC2N H H
CONNECTIONS:
o TS8 o EQ1
[ DDC1 ]
Cs ENERGY= 484.6 kJ/mol
FRAGMENTS:
H3C CN
CONNECTIONS:
o TS9 o EQ1
[ DDC2 ]
C1 ENERGY= 472.1 kJ/mol
FRAGMENTS:
HC2N H H
CONNECTIONS:
o TS25 o EQ3
[ DDC3 ]
C1 ENERGY= 486.1 kJ/mol
FRAGMENTS:
HC2N H H
CONNECTIONS:
o TS32 o EQ4
[ DDC4 ]
C1 ENERGY= 486.0 kJ/mol
FRAGMENTS:
HC2N H H
CONNECTIONS:
o TS33 o EQ4
[ DDC5 ]
C1 ENERGY= 602.5 kJ/mol
FRAGMENTS:
HC2N H H
CONNECTIONS:
o TS34 o EQ4
[ DDC6 ]
C1 ENERGY= 537.2 kJ/mol
FRAGMENTS:
HC2N H H
CONNECTIONS:
o TS42 o EQ5
[ DDC7 ]
C1 ENERGY= 619.4 kJ/mol
FRAGMENTS:
HC2N H H
CONNECTIONS:
o TS48 o EQ6
[ DDC8 ]
C1 ENERGY= 476.8 kJ/mol
FRAGMENTS:
HC2N H H
CONNECTIONS:
o TS58 o EQ8
[ DDC9 ]
C1 ENERGY= 594.4 kJ/mol
FRAGMENTS:
HC2N H H
CONNECTIONS:
o TS64 o EQ12
[ UDC0 ]
Cs ENERGY= 498.7 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ0 o
[ UDC1 ]
C3v ENERGY= 513.2 kJ/mol
FRAGMENTS:
CN H3C
CONNECTIONS:
o EQ0 o
[ UDC2 ]
C1 ENERGY= 1216.8 kJ/mol
FRAGMENTS:
H3C2 N
CONNECTIONS:
o EQ0 o
[ UDC3 ]
C3v ENERGY= 491.9 kJ/mol
FRAGMENTS:
H3C CN
CONNECTIONS:
o EQ1 o
[ UDC4 ]
Cs ENERGY= 572.6 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ1 o
[ UDC5 ]
C1 ENERGY= 1207.3 kJ/mol
FRAGMENTS:
H3CN C
CONNECTIONS:
o EQ1 o
[ UDC6 ]
Cs ENERGY= 520.7 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ2 o
[ UDC7 ]
C1 ENERGY= 647.1 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ2 o
[ UDC8 ]
Cs ENERGY= 894.1 kJ/mol
FRAGMENTS:
H2C2 HN
CONNECTIONS:
o EQ2 o
[ UDC9 ]
C1 ENERGY= 688.8 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ3 o
[ UDC10 ]
Cs ENERGY= 700.8 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ3 o
[ UDC11 ]
C1 ENERGY= 653.4 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ4 o
[ UDC12 ]
Cs ENERGY= 797.5 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ4 o
[ UDC13 ]
Cs ENERGY= 629.4 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ5 o
[ UDC14 ]
C1 ENERGY= 752.6 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ5 o
[ UDC15 ]
Cs ENERGY= 733.8 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ6 o
[ UDC16 ]
Cs ENERGY= 706.9 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ7 o
[ UDC17 ]
C1 ENERGY= 902.4 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ7 o
[ UDC18 ]
C1 ENERGY= 813.9 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ8 o
[ UDC19 ]
C1 ENERGY= 830.4 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ10 o
[ UDC20 ]
C1 ENERGY= 854.0 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ11 o
[ UDC21 ]
C3v ENERGY= 786.4 kJ/mol
FRAGMENTS:
C2 H3N
CONNECTIONS:
o EQ12 o
[ UDC22 ]
Cs ENERGY= 793.4 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ12 o
[ UDC23 ]
C1 ENERGY= 1468.0 kJ/mol
FRAGMENTS:
C H3CN
CONNECTIONS:
o EQ12 o
[ UDC24 ]
C1 ENERGY= 884.6 kJ/mol
FRAGMENTS:
H3CN C
CONNECTIONS:
o EQ13 o
[ UDC25 ]
C1 ENERGY= 917.4 kJ/mol
FRAGMENTS:
H2CN HC
CONNECTIONS:
o EQ14 o
[ UDC26 ]
Cs ENERGY= 954.3 kJ/mol
FRAGMENTS:
H2C2N H
CONNECTIONS:
o EQ14 o
[ UDC27 ]
C2v ENERGY= 571.9 kJ/mol
FRAGMENTS:
H2C HCN
CONNECTIONS:
o EQ15 o
[ UDC28 ]
Cs ENERGY= 591.2 kJ/mol
FRAGMENTS:
H2C HCN
CONNECTIONS:
o EQ15 o
[ UDC29 ]
Cs ENERGY= 1018.1 kJ/mol
FRAGMENTS:
H2C CN H
CONNECTIONS:
o EQ15 o
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