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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 | C3V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -96.122109 |
| Energy at 298.15K | -96.129305 |
| HF Energy | -95.716092 |
| Nuclear repulsion energy | 47.901364 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3159 | 2927 | 47.70 | |||
| 2 | A1 | 3008 | 2787 | 18.65 | |||
| 3 | A1 | 1439 | 1334 | 37.56 | |||
| 4 | A1 | 1329 | 1231 | 283.84 | |||
| 5 | A1 | 994 | 921 | 52.33 | |||
| 6 | A2 | 302 | 280 | 0.00 | |||
| 7 | E | 3256 | 3017 | 0.76 | |||
| 7 | E | 3256 | 3017 | 0.76 | |||
| 8 | E | 2686 | 2489 | 3911.10 | |||
| 8 | E | 2686 | 2489 | 3911.10 | |||
| 9 | E | 1542 | 1429 | 0.09 | |||
| 9 | E | 1542 | 1429 | 0.09 | |||
| 10 | E | 1479 | 1371 | 13.93 | |||
| 10 | E | 1479 | 1371 | 13.93 | |||
| 11 | E | 1275 | 1181 | 22.11 | |||
| 11 | E | 1275 | 1181 | 22.11 | |||
| 12 | E | 894 | 828 | 132.57 | |||
| 12 | E | 894 | 828 | 132.57 |
| A | B | C |
|---|---|---|
| 2.78308 | 0.68292 | 0.68292 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.790 |
| N2 | 0.000 | 0.000 | 0.699 |
| H3 | 0.000 | -1.027 | -1.126 |
| H4 | -0.889 | 0.513 | -1.126 |
| H5 | 0.889 | 0.513 | -1.126 |
| H6 | 0.000 | 0.974 | 1.075 |
| H7 | -0.844 | -0.487 | 1.075 |
| H8 | 0.844 | -0.487 | 1.075 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4891 | 1.0804 | 1.0804 | 1.0804 | 2.1038 | 2.1038 | 2.1038 | N2 | 1.4891 | 2.0940 | 2.0940 | 2.0940 | 1.0440 | 1.0440 | 1.0440 | H3 | 1.0804 | 2.0940 | 1.7786 | 1.7786 | 2.9742 | 2.4177 | 2.4177 | H4 | 1.0804 | 2.0940 | 1.7786 | 1.7786 | 2.4177 | 2.4177 | 2.9742 | H5 | 1.0804 | 2.0940 | 1.7786 | 1.7786 | 2.4177 | 2.9742 | 2.4177 | H6 | 2.1038 | 1.0440 | 2.9742 | 2.4177 | 2.4177 | 1.6872 | 1.6872 | H7 | 2.1038 | 1.0440 | 2.4177 | 2.4177 | 2.9742 | 1.6872 | 1.6872 | H8 | 2.1038 | 1.0440 | 2.4177 | 2.9742 | 2.4177 | 1.6872 | 1.6872 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 111.085 | C1 | N2 | H7 | 111.085 | |
| C1 | N2 | H8 | 111.085 | N2 | C1 | H3 | 108.109 | |
| N2 | C1 | H4 | 108.109 | N2 | C1 | H5 | 108.109 | |
| H3 | C1 | H4 | 110.798 | H3 | C1 | H5 | 110.798 | |
| H4 | C1 | H5 | 110.798 | H6 | N2 | H7 | 107.810 | |
| H6 | N2 | H8 | 107.810 | H7 | N2 | H8 | 107.810 |