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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -189.590471 |
| Energy at 298.15K | -189.600763 |
| Nuclear repulsion energy | 134.482803 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3519 | 3391 | 0.43 | |||
| 2 | A | 3095 | 2982 | 3.12 | |||
| 3 | A | 3049 | 2938 | 7.66 | |||
| 4 | A | 2969 | 2861 | 107.99 | |||
| 5 | A | 1581 | 1523 | 2.49 | |||
| 6 | A | 1568 | 1511 | 0.68 | |||
| 7 | A | 1541 | 1485 | 0.00 | |||
| 8 | A | 1495 | 1441 | 0.01 | |||
| 9 | A | 1273 | 1227 | 18.84 | |||
| 10 | A | 1166 | 1123 | 1.50 | |||
| 11 | A | 1126 | 1085 | 0.58 | |||
| 12 | A | 944 | 910 | 47.41 | |||
| 13 | A | 674 | 649 | 176.83 | |||
| 14 | A | 349 | 336 | 11.36 | |||
| 15 | A | 289 | 278 | 1.44 | |||
| 16 | A | 179 | 172 | 0.07 | |||
| 17 | B | 3534 | 3405 | 0.48 | |||
| 18 | B | 3095 | 2982 | 57.29 | |||
| 19 | B | 3049 | 2938 | 78.55 | |||
| 20 | B | 2954 | 2847 | 9.51 | |||
| 21 | B | 1567 | 1510 | 10.15 | |||
| 22 | B | 1533 | 1477 | 13.57 | |||
| 23 | B | 1506 | 1451 | 0.07 | |||
| 24 | B | 1484 | 1430 | 0.63 | |||
| 25 | B | 1188 | 1145 | 4.77 | |||
| 26 | B | 1156 | 1114 | 24.91 | |||
| 27 | B | 1010 | 973 | 1.10 | |||
| 28 | B | 719 | 692 | 47.40 | |||
| 29 | B | 508 | 489 | 4.90 | |||
| 30 | B | 218 | 211 | 1.73 |
| A | B | C |
|---|---|---|
| 0.48728 | 0.17683 | 0.14613 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.163 | 0.704 | -0.682 |
| N2 | 0.163 | -0.704 | -0.682 |
| C3 | 0.163 | 1.485 | 0.538 |
| C4 | -0.163 | -1.485 | 0.538 |
| H5 | -1.133 | 0.812 | -0.976 |
| H6 | 1.133 | -0.812 | -0.976 |
| H7 | -0.125 | 2.531 | 0.351 |
| H8 | -0.339 | 1.143 | 1.466 |
| H9 | 1.253 | 1.451 | 0.701 |
| H10 | 0.125 | -2.531 | 0.351 |
| H11 | 0.339 | -1.143 | 1.466 |
| H12 | -1.253 | -1.451 | 0.701 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4456 | 1.4850 | 2.5063 | 1.0187 | 2.0158 | 2.0991 | 2.1994 | 2.1150 | 3.4084 | 2.8771 | 2.7827 | N2 | 1.4456 | 2.5063 | 1.4850 | 2.0158 | 1.0187 | 3.4084 | 2.8771 | 2.7827 | 2.0991 | 2.1994 | 2.1150 | C3 | 1.4850 | 2.5063 | 2.9880 | 2.1035 | 2.9168 | 1.1011 | 1.1088 | 1.1020 | 4.0207 | 2.7926 | 3.2638 | C4 | 2.5063 | 1.4850 | 2.9880 | 2.9168 | 2.1035 | 4.0207 | 2.7926 | 3.2638 | 1.1011 | 1.1088 | 1.1020 | H5 | 1.0187 | 2.0158 | 2.1035 | 2.9168 | 2.7871 | 2.3940 | 2.5889 | 2.9846 | 3.8102 | 3.4566 | 2.8187 | H6 | 2.0158 | 1.0187 | 2.9168 | 2.1035 | 2.7871 | 3.8102 | 3.4566 | 2.8187 | 2.3940 | 2.5889 | 2.9846 | H7 | 2.0991 | 3.4084 | 1.1011 | 4.0207 | 2.3940 | 3.8102 | 1.7932 | 1.7851 | 5.0684 | 3.8676 | 4.1536 | H8 | 2.1994 | 2.8771 | 1.1088 | 2.7926 | 2.5889 | 3.4566 | 1.7932 | 1.7924 | 3.8676 | 2.3843 | 2.8552 | H9 | 2.1150 | 2.7827 | 1.1020 | 3.2638 | 2.9846 | 2.8187 | 1.7851 | 1.7924 | 4.1536 | 2.8552 | 3.8341 | H10 | 3.4084 | 2.0991 | 4.0207 | 1.1011 | 3.8102 | 2.3940 | 5.0684 | 3.8676 | 4.1536 | 1.7932 | 1.7851 | H11 | 2.8771 | 2.1994 | 2.7926 | 1.1088 | 3.4566 | 2.5889 | 3.8676 | 2.3843 | 2.8552 | 1.7932 | 1.7924 | H12 | 2.7827 | 2.1150 | 3.2638 | 1.1020 | 2.8187 | 2.9846 | 4.1536 | 2.8552 | 3.8341 | 1.7851 | 1.7924 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 117.560 | N1 | N2 | H6 | 108.529 | |
| N1 | C3 | H7 | 107.592 | N1 | C3 | H8 | 115.211 | |
| N1 | C3 | H9 | 108.781 | N2 | N1 | C3 | 117.560 | |
| N2 | N1 | H5 | 108.529 | N2 | C4 | H10 | 107.592 | |
| N2 | C4 | H11 | 115.211 | N2 | C4 | H12 | 108.781 | |
| C3 | N1 | H5 | 112.983 | C4 | N2 | H6 | 112.983 | |
| H7 | C3 | H8 | 108.474 | H7 | C3 | H9 | 108.245 | |
| H8 | C3 | H9 | 108.346 | H10 | C4 | H11 | 108.474 | |
| H10 | C4 | H12 | 108.245 | H11 | C4 | H12 | 108.346 |