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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 | -132.609906 |
| Energy at 298.15K | -132.615431 |
| HF Energy | -132.308968 |
| Nuclear repulsion energy | 70.833340 |
| 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' | 3195 | 3029 | 38.10 | |||
| 2 | A' | 3142 | 2979 | 19.63 | |||
| 3 | A' | 3038 | 2880 | 44.25 | |||
| 4 | A' | 3028 | 2871 | 38.14 | |||
| 5 | A' | 1660 | 1573 | 13.20 | |||
| 6 | A' | 1597 | 1514 | 17.39 | |||
| 7 | A' | 1531 | 1451 | 1.13 | |||
| 8 | A' | 1491 | 1414 | 10.08 | |||
| 9 | A' | 1266 | 1200 | 4.03 | |||
| 10 | A' | 1155 | 1095 | 1.74 | |||
| 11 | A' | 877 | 831 | 7.98 | |||
| 12 | A' | 478 | 453 | 6.18 | |||
| 13 | A" | 3175 | 3010 | 15.60 | |||
| 14 | A" | 1585 | 1503 | 3.42 | |||
| 15 | A" | 1167 | 1106 | 0.06 | |||
| 16 | A" | 1096 | 1039 | 24.38 | |||
| 17 | A" | 712 | 675 | 0.84 | |||
| 18 | A" | 224 | 212 | 8.09 |
| A | B | C |
|---|---|---|
| 1.69749 | 0.34158 | 0.30047 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.102 | -0.444 | 0.000 |
| N2 | 0.000 | 0.579 | 0.000 |
| C3 | 1.210 | 0.126 | 0.000 |
| H4 | -0.730 | -1.481 | 0.000 |
| H5 | -1.717 | -0.278 | 0.888 |
| H6 | -1.717 | -0.278 | -0.888 |
| H7 | 1.477 | -0.938 | 0.000 |
| H8 | 2.040 | 0.829 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5036 | 2.3817 | 1.1016 | 1.0929 | 1.0929 | 2.6260 | 3.3901 | N2 | 1.5036 | 1.2919 | 2.1852 | 2.1146 | 2.1146 | 2.1173 | 2.0552 | C3 | 2.3817 | 1.2919 | 2.5195 | 3.0858 | 3.0858 | 1.0977 | 1.0871 | H4 | 1.1016 | 2.1852 | 2.5195 | 1.7917 | 1.7917 | 2.2727 | 3.6066 | H5 | 1.0929 | 2.1146 | 3.0858 | 1.7917 | 1.7759 | 3.3806 | 4.0163 | H6 | 1.0929 | 2.1146 | 3.0858 | 1.7917 | 1.7759 | 3.3806 | 4.0163 | H7 | 2.6260 | 2.1173 | 1.0977 | 2.2727 | 3.3806 | 3.3806 | 1.8547 | H8 | 3.3901 | 2.0552 | 1.0871 | 3.6066 | 4.0163 | 4.0163 | 1.8547 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 116.647 | N2 | C1 | H4 | 113.120 | |
| N2 | C1 | H5 | 108.010 | N2 | C1 | H6 | 108.010 | |
| N2 | C3 | H7 | 124.557 | N2 | C3 | H8 | 119.262 | |
| H4 | C1 | H5 | 109.465 | H4 | C1 | H6 | 109.465 | |
| H5 | C1 | H6 | 108.667 | H7 | C3 | H8 | 116.181 |