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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -95.576858 |
| Energy at 298.15K | -95.582555 |
| HF Energy | -95.220664 |
| Nuclear repulsion energy | 41.746860 |
| 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' | 3508 | 3356 | 1.70 | |||
| 2 | A' | 3110 | 2976 | 44.74 | |||
| 3 | A' | 3018 | 2887 | 74.52 | |||
| 4 | A' | 1677 | 1604 | 16.15 | |||
| 5 | A' | 1504 | 1439 | 6.75 | |||
| 6 | A' | 1468 | 1405 | 3.35 | |||
| 7 | A' | 1206 | 1154 | 12.55 | |||
| 8 | A' | 1093 | 1046 | 9.65 | |||
| 9 | A' | 918 | 879 | 118.16 | |||
| 10 | A" | 3588 | 3433 | 0.30 | |||
| 11 | A" | 3151 | 3015 | 33.26 | |||
| 12 | A" | 1522 | 1456 | 1.70 | |||
| 13 | A" | 1376 | 1317 | 0.21 | |||
| 14 | A" | 988 | 945 | 0.20 | |||
| 15 | A" | 341 | 326 | 36.16 |
| A | B | C |
|---|---|---|
| 3.36663 | 0.75427 | 0.72801 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.055 | 0.703 | 0.000 |
| N2 | 0.055 | -0.766 | 0.000 |
| H3 | -0.948 | 1.182 | 0.000 |
| H4 | 0.601 | 1.067 | 0.889 |
| H5 | 0.601 | 1.067 | -0.889 |
| H6 | -0.485 | -1.087 | -0.808 |
| H7 | -0.485 | -1.087 | 0.808 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4686 | 1.1114 | 1.1045 | 1.1045 | 2.0367 | 2.0367 | N2 | 1.4686 | 2.1904 | 2.1083 | 2.1083 | 1.0236 | 1.0236 | H3 | 1.1114 | 2.1904 | 1.7894 | 1.7894 | 2.4521 | 2.4521 | H4 | 1.1045 | 2.1083 | 1.7894 | 1.7771 | 2.9489 | 2.4135 | H5 | 1.1045 | 2.1083 | 1.7894 | 1.7771 | 2.4135 | 2.9489 | H6 | 2.0367 | 1.0236 | 2.4521 | 2.9489 | 2.4135 | 1.6156 | H7 | 2.0367 | 1.0236 | 2.4521 | 2.4135 | 2.9489 | 1.6156 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 108.298 | C1 | N2 | H7 | 108.298 | |
| N2 | C1 | H3 | 115.508 | N2 | C1 | H4 | 109.232 | |
| N2 | C1 | H5 | 109.232 | H3 | C1 | H4 | 107.709 | |
| H3 | C1 | H5 | 107.709 | H4 | C1 | H5 | 107.129 | |
| H6 | N2 | H7 | 104.218 |
Electronic state