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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 | -188.734864 |
| Energy at 298.15K | |
| HF Energy | -188.108013 |
| Nuclear repulsion energy | 117.336864 |
| 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 | 3703 | 3483 | 3.71 | |||
| 2 | A | 3586 | 3373 | 1.23 | |||
| 3 | A | 3239 | 3046 | 0.13 | |||
| 4 | A | 1768 | 1663 | 0.18 | |||
| 5 | A | 1677 | 1577 | 28.13 | |||
| 6 | A | 1355 | 1275 | 0.54 | |||
| 7 | A | 1300 | 1223 | 0.01 | |||
| 8 | A | 1052 | 990 | 0.57 | |||
| 9 | A | 928 | 873 | 90.74 | |||
| 10 | A | 824 | 775 | 159.86 | |||
| 11 | A | 556 | 523 | 1.97 | |||
| 12 | A | 314 | 296 | 2.64 | |||
| 13 | A | 244 | 229 | 20.50 | |||
| 14 | B | 3703 | 3483 | 13.17 | |||
| 15 | B | 3585 | 3372 | 6.14 | |||
| 16 | B | 3241 | 3048 | 42.88 | |||
| 17 | B | 1687 | 1586 | 69.28 | |||
| 18 | B | 1411 | 1328 | 7.70 | |||
| 19 | B | 1202 | 1131 | 108.59 | |||
| 20 | B | 1140 | 1073 | 0.83 | |||
| 21 | B | 794 | 747 | 300.66 | |||
| 22 | B | 746 | 702 | 91.03 | |||
| 23 | B | 336 | 316 | 29.58 | |||
| 24 | B | 242 | 227 | 108.18 |
| A | B | C |
|---|---|---|
| 1.42314 | 0.13224 | 0.12287 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.317 | 0.593 | 0.042 |
| C2 | -0.317 | -0.593 | 0.042 |
| N3 | -0.317 | 1.851 | -0.112 |
| N4 | 0.317 | -1.851 | -0.112 |
| H5 | 1.402 | 0.638 | 0.041 |
| H6 | -1.402 | -0.638 | 0.041 |
| H7 | -1.328 | 1.781 | -0.088 |
| H8 | 1.328 | -1.781 | -0.088 |
| H9 | -0.013 | 2.528 | 0.576 |
| H10 | 0.013 | -2.528 | 0.576 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3450 | 1.4173 | 2.4483 | 1.0850 | 2.1141 | 2.0333 | 2.5827 | 2.0348 | 3.1812 | C2 | 1.3450 | 2.4483 | 1.4173 | 2.1141 | 1.0850 | 2.5827 | 2.0333 | 3.1812 | 2.0348 | N3 | 1.4173 | 2.4483 | 3.7553 | 2.1093 | 2.7187 | 1.0130 | 3.9865 | 1.0125 | 4.4450 | N4 | 2.4483 | 1.4173 | 3.7553 | 2.7187 | 2.1093 | 3.9865 | 1.0130 | 4.4450 | 1.0125 | H5 | 1.0850 | 2.1141 | 2.1093 | 2.7187 | 3.0797 | 2.9616 | 2.4230 | 2.4209 | 3.4987 | H6 | 2.1141 | 1.0850 | 2.7187 | 2.1093 | 3.0797 | 2.4230 | 2.9616 | 3.4987 | 2.4209 | H7 | 2.0333 | 2.5827 | 1.0130 | 3.9865 | 2.9616 | 2.4230 | 4.4421 | 1.6520 | 4.5612 | H8 | 2.5827 | 2.0333 | 3.9865 | 1.0130 | 2.4230 | 2.9616 | 4.4421 | 4.5612 | 1.6520 | H9 | 2.0348 | 3.1812 | 1.0125 | 4.4450 | 2.4209 | 3.4987 | 1.6520 | 4.5612 | 5.0570 | H10 | 3.1812 | 2.0348 | 4.4450 | 1.0125 | 3.4987 | 2.4209 | 4.5612 | 1.6520 | 5.0570 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 124.809 | C1 | C2 | H6 | 120.547 | |
| C1 | N3 | H7 | 112.507 | C1 | N3 | H9 | 112.669 | |
| C2 | C1 | N3 | 124.809 | C2 | C1 | H5 | 120.547 | |
| C2 | N4 | H8 | 112.507 | C2 | N4 | H10 | 112.669 | |
| N3 | C1 | H5 | 114.242 | N4 | C2 | H6 | 114.242 | |
| H7 | N3 | H9 | 109.294 | H8 | N4 | H10 | 109.294 |