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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -189.879147 |
| Energy at 298.15K | -189.889594 |
| Nuclear repulsion energy | 136.215112 |
| 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 | 3486 | 3328 | ||||
| 2 | A | 3143 | 3001 | ||||
| 3 | A | 3102 | 2962 | ||||
| 4 | A | 3025 | 2889 | ||||
| 5 | A | 1575 | 1503 | ||||
| 6 | A | 1563 | 1493 | ||||
| 7 | A | 1534 | 1464 | ||||
| 8 | A | 1485 | 1418 | ||||
| 9 | A | 1290 | 1231 | ||||
| 10 | A | 1168 | 1115 | ||||
| 11 | A | 1144 | 1092 | ||||
| 12 | A | 958 | 915 | ||||
| 13 | A | 761 | 726 | ||||
| 14 | A | 345 | 330 | ||||
| 15 | A | 332 | 317 | ||||
| 16 | A | 185 | 176 | ||||
| 17 | B | 3504 | 3346 | ||||
| 18 | B | 3143 | 3001 | ||||
| 19 | B | 3101 | 2961 | ||||
| 20 | B | 3010 | 2874 | ||||
| 21 | B | 1558 | 1487 | ||||
| 22 | B | 1529 | 1460 | ||||
| 23 | B | 1480 | 1414 | ||||
| 24 | B | 1467 | 1400 | ||||
| 25 | B | 1190 | 1137 | ||||
| 26 | B | 1157 | 1105 | ||||
| 27 | B | 1034 | 987 | ||||
| 28 | B | 830 | 793 | ||||
| 29 | B | 512 | 489 | ||||
| 30 | B | 236 | 225 |
| A | B | C |
|---|---|---|
| 0.48642 | 0.18620 | 0.15256 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.160 | 0.701 | -0.695 |
| N2 | 0.160 | -0.701 | -0.695 |
| C3 | 0.160 | 1.436 | 0.536 |
| C4 | -0.160 | -1.436 | 0.536 |
| H5 | -1.164 | 0.754 | -0.875 |
| H6 | 1.164 | -0.754 | -0.875 |
| H7 | -0.114 | 2.486 | 0.374 |
| H8 | -0.348 | 1.081 | 1.449 |
| H9 | 1.244 | 1.388 | 0.704 |
| H10 | 0.114 | -2.486 | 0.374 |
| H11 | 0.348 | -1.081 | 1.449 |
| H12 | -1.244 | -1.388 | 0.704 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4379 | 1.4690 | 2.4662 | 1.0215 | 1.9753 | 2.0816 | 2.1857 | 2.0977 | 3.3729 | 2.8340 | 2.7384 | N2 | 1.4379 | 2.4662 | 1.4690 | 1.9753 | 1.0215 | 3.3729 | 2.8340 | 2.7384 | 2.0816 | 2.1857 | 2.0977 | C3 | 1.4690 | 2.4662 | 2.8894 | 2.0512 | 2.7921 | 1.0972 | 1.1032 | 1.0981 | 3.9254 | 2.6842 | 3.1583 | C4 | 2.4662 | 1.4690 | 2.8894 | 2.7921 | 2.0512 | 3.9254 | 2.6842 | 3.1583 | 1.0972 | 1.1032 | 1.0981 | H5 | 1.0215 | 1.9753 | 2.0512 | 2.7921 | 2.7738 | 2.3795 | 2.4843 | 2.9483 | 3.7006 | 3.3251 | 2.6628 | H6 | 1.9753 | 1.0215 | 2.7921 | 2.0512 | 2.7738 | 3.7006 | 3.3251 | 2.6628 | 2.3795 | 2.4843 | 2.9483 | H7 | 2.0816 | 3.3729 | 1.0972 | 3.9254 | 2.3795 | 3.7006 | 1.7838 | 1.7769 | 4.9772 | 3.7541 | 4.0492 | H8 | 2.1857 | 2.8340 | 1.1032 | 2.6842 | 2.4843 | 3.3251 | 1.7838 | 1.7845 | 3.7541 | 2.2721 | 2.7307 | H9 | 2.0977 | 2.7384 | 1.0981 | 3.1583 | 2.9483 | 2.6628 | 1.7769 | 1.7845 | 4.0492 | 2.7307 | 3.7283 | H10 | 3.3729 | 2.0816 | 3.9254 | 1.0972 | 3.7006 | 2.3795 | 4.9772 | 3.7541 | 4.0492 | 1.7838 | 1.7769 | H11 | 2.8340 | 2.1857 | 2.6842 | 1.1032 | 3.3251 | 2.4843 | 3.7541 | 2.2721 | 2.7307 | 1.7838 | 1.7845 | H12 | 2.7384 | 2.0977 | 3.1583 | 1.0981 | 2.6628 | 2.9483 | 4.0492 | 2.7307 | 3.7283 | 1.7769 | 1.7845 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 116.068 | N1 | N2 | H6 | 105.620 | |
| N1 | C3 | H7 | 107.530 | N1 | C3 | H8 | 115.631 | |
| N1 | C3 | H9 | 108.739 | N2 | N1 | C3 | 116.068 | |
| N2 | N1 | H5 | 105.620 | N2 | C4 | H10 | 107.530 | |
| N2 | C4 | H11 | 115.631 | N2 | C4 | H12 | 108.739 | |
| C3 | N1 | H5 | 109.578 | C4 | N2 | H6 | 109.578 | |
| H7 | C3 | H8 | 108.320 | H7 | C3 | H9 | 108.074 | |
| H8 | C3 | H9 | 108.321 | H10 | C4 | H11 | 108.320 | |
| H10 | C4 | H12 | 108.074 | H11 | C4 | H12 | 108.321 |