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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -132.604873 |
| Energy at 298.15K | -132.610398 |
| HF Energy | -132.308920 |
| Nuclear repulsion energy | 70.821791 |
| 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' | 3194 | 3039 | 38.19 | |||
| 2 | A' | 3142 | 2989 | 19.72 | |||
| 3 | A' | 3038 | 2890 | 44.38 | |||
| 4 | A' | 3028 | 2880 | 38.14 | |||
| 5 | A' | 1659 | 1578 | 13.20 | |||
| 6 | A' | 1597 | 1519 | 17.27 | |||
| 7 | A' | 1531 | 1456 | 1.14 | |||
| 8 | A' | 1491 | 1418 | 10.20 | |||
| 9 | A' | 1266 | 1204 | 4.03 | |||
| 10 | A' | 1155 | 1099 | 1.74 | |||
| 11 | A' | 876 | 833 | 7.97 | |||
| 12 | A' | 478 | 455 | 6.17 | |||
| 13 | A" | 3175 | 3020 | 15.70 | |||
| 14 | A" | 1585 | 1508 | 3.40 | |||
| 15 | A" | 1166 | 1109 | 0.06 | |||
| 16 | A" | 1096 | 1042 | 24.38 | |||
| 17 | A" | 712 | 677 | 0.84 | |||
| 18 | A" | 224 | 213 | 8.08 |
| A | B | C |
|---|---|---|
| 1.69633 | 0.34151 | 0.30039 |
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 | -1.718 | -0.278 | 0.888 |
| H6 | -1.718 | -0.278 | -0.888 |
| H7 | 1.477 | -0.939 | 0.000 |
| H8 | 2.040 | 0.829 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5040 | 2.3819 | 1.1017 | 1.0931 | 1.0931 | 2.6261 | 3.3906 | N2 | 1.5040 | 1.2921 | 2.1855 | 2.1150 | 2.1150 | 2.1176 | 2.0555 | C3 | 2.3819 | 1.2921 | 2.5195 | 3.0861 | 3.0861 | 1.0979 | 1.0873 | H4 | 1.1017 | 2.1855 | 2.5195 | 1.7920 | 1.7920 | 2.2725 | 3.6067 | H5 | 1.0931 | 2.1150 | 3.0861 | 1.7920 | 1.7762 | 3.3807 | 4.0168 | H6 | 1.0931 | 2.1150 | 3.0861 | 1.7920 | 1.7762 | 3.3807 | 4.0168 | H7 | 2.6261 | 2.1176 | 1.0979 | 2.2725 | 3.3807 | 3.3807 | 1.8549 | H8 | 3.3906 | 2.0555 | 1.0873 | 3.6067 | 4.0168 | 4.0168 | 1.8549 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 116.624 | N2 | C1 | H4 | 113.112 | |
| N2 | C1 | H5 | 108.003 | N2 | C1 | H6 | 108.003 | |
| N2 | C3 | H7 | 124.562 | N2 | C3 | H8 | 119.258 | |
| H4 | C1 | H5 | 109.472 | H4 | C1 | H6 | 109.472 | |
| H5 | C1 | H6 | 108.678 | H7 | C3 | H8 | 116.180 |