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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 | -189.174112 |
| Energy at 298.15K | |
| HF Energy | -188.938132 |
| Nuclear repulsion energy | 117.477061 |
| 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 | 3619 | 3619 | 0.89 | |||
| 2 | A | 3525 | 3525 | 0.94 | |||
| 3 | A | 3160 | 3160 | 0.01 | |||
| 4 | A | 1755 | 1755 | 0.04 | |||
| 5 | A | 1653 | 1653 | 24.69 | |||
| 6 | A | 1341 | 1341 | 0.70 | |||
| 7 | A | 1293 | 1293 | 0.00 | |||
| 8 | A | 1045 | 1045 | 0.80 | |||
| 9 | A | 935 | 935 | 82.19 | |||
| 10 | A | 834 | 834 | 130.45 | |||
| 11 | A | 555 | 555 | 1.05 | |||
| 12 | A | 327 | 327 | 0.99 | |||
| 13 | A | 252 | 252 | 17.18 | |||
| 14 | B | 3619 | 3619 | 1.80 | |||
| 15 | B | 3523 | 3523 | 0.48 | |||
| 16 | B | 3163 | 3163 | 51.26 | |||
| 17 | B | 1661 | 1661 | 50.65 | |||
| 18 | B | 1402 | 1402 | 7.57 | |||
| 19 | B | 1184 | 1184 | 91.34 | |||
| 20 | B | 1139 | 1139 | 0.79 | |||
| 21 | B | 808 | 808 | 220.01 | |||
| 22 | B | 763 | 763 | 216.86 | |||
| 23 | B | 346 | 346 | 36.47 | |||
| 24 | B | 251 | 251 | 97.26 |
| A | B | C |
|---|---|---|
| 1.43786 | 0.13224 | 0.12298 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.313 | 0.592 | 0.037 |
| C2 | -0.313 | -0.592 | 0.037 |
| N3 | -0.313 | 1.853 | -0.112 |
| N4 | 0.313 | -1.853 | -0.112 |
| H5 | 1.399 | 0.634 | 0.038 |
| H6 | -1.399 | -0.634 | 0.038 |
| H7 | -1.322 | 1.780 | -0.060 |
| H8 | 1.322 | -1.780 | -0.060 |
| H9 | 0.001 | 2.517 | 0.585 |
| H10 | -0.001 | -2.517 | 0.585 |
| C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3391 | 1.4159 | 2.4489 | 1.0870 | 2.1063 | 2.0239 | 2.5793 | 2.0262 | 3.1725 | C2 | 1.3391 | 2.4489 | 1.4159 | 2.1063 | 1.0870 | 2.5793 | 2.0239 | 3.1725 | 2.0262 | N3 | 1.4159 | 2.4489 | 3.7579 | 2.1073 | 2.7178 | 1.0128 | 3.9842 | 1.0128 | 4.4362 | N4 | 2.4489 | 1.4159 | 3.7579 | 2.7178 | 2.1073 | 3.9842 | 1.0128 | 4.4362 | 1.0128 | H5 | 1.0870 | 2.1063 | 2.1073 | 2.7178 | 3.0729 | 2.9546 | 2.4175 | 2.4087 | 3.4917 | H6 | 2.1063 | 1.0870 | 2.7178 | 2.1073 | 3.0729 | 2.4175 | 2.9546 | 3.4917 | 2.4087 | H7 | 2.0239 | 2.5793 | 1.0128 | 3.9842 | 2.9546 | 2.4175 | 4.4347 | 1.6460 | 4.5420 | H8 | 2.5793 | 2.0239 | 3.9842 | 1.0128 | 2.4175 | 2.9546 | 4.4347 | 4.5420 | 1.6460 | H9 | 2.0262 | 3.1725 | 1.0128 | 4.4362 | 2.4087 | 3.4917 | 1.6460 | 4.5420 | 5.0347 | H10 | 3.1725 | 2.0262 | 4.4362 | 1.0128 | 3.4917 | 2.4087 | 4.5420 | 1.6460 | 5.0347 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N4 | 125.448 | C1 | C2 | H6 | 120.137 | |
| C1 | N3 | H7 | 111.819 | C1 | N3 | H9 | 112.021 | |
| C2 | C1 | N3 | 125.448 | C2 | C1 | H5 | 120.137 | |
| C2 | N4 | H8 | 111.819 | C2 | N4 | H10 | 112.021 | |
| N3 | C1 | H5 | 114.048 | N4 | C2 | H6 | 114.048 | |
| H7 | N3 | H9 | 108.713 | H8 | N4 | H10 | 108.713 |