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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 | -133.284665 |
| Energy at 298.15K | -133.290218 |
| HF Energy | -132.994443 |
| Nuclear repulsion energy | 71.300961 |
| 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' | 3247 | 3037 | 35.42 | |||
| 2 | A' | 3148 | 2944 | 26.76 | |||
| 3 | A' | 3090 | 2889 | 46.46 | |||
| 4 | A' | 3042 | 2845 | 43.36 | |||
| 5 | A' | 1766 | 1651 | 19.14 | |||
| 6 | A' | 1588 | 1485 | 21.16 | |||
| 7 | A' | 1560 | 1459 | 0.41 | |||
| 8 | A' | 1523 | 1425 | 2.70 | |||
| 9 | A' | 1294 | 1210 | 6.87 | |||
| 10 | A' | 1170 | 1094 | 2.15 | |||
| 11 | A' | 960 | 898 | 10.19 | |||
| 12 | A' | 483 | 452 | 5.93 | |||
| 13 | A" | 3178 | 2972 | 20.43 | |||
| 14 | A" | 1564 | 1462 | 4.57 | |||
| 15 | A" | 1189 | 1112 | 0.29 | |||
| 16 | A" | 1106 | 1034 | 25.53 | |||
| 17 | A" | 715 | 669 | 0.56 | |||
| 18 | A" | 218 | 204 | 10.36 |
| A | B | C |
|---|---|---|
| 1.77536 | 0.34262 | 0.30354 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.099 | -0.433 | 0.000 |
| N2 | 0.000 | 0.554 | 0.000 |
| C3 | 1.210 | 0.133 | 0.000 |
| H4 | -0.747 | -1.478 | 0.000 |
| H5 | -1.718 | -0.263 | 0.885 |
| H6 | -1.718 | -0.263 | -0.885 |
| H7 | 1.489 | -0.928 | 0.000 |
| H8 | 2.024 | 0.854 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4771 | 2.3774 | 1.1021 | 1.0943 | 1.0943 | 2.6340 | 3.3771 | N2 | 1.4771 | 1.2814 | 2.1648 | 2.0988 | 2.0988 | 2.1008 | 2.0457 | C3 | 2.3774 | 1.2814 | 2.5349 | 3.0854 | 3.0854 | 1.0976 | 1.0865 | H4 | 1.1021 | 2.1648 | 2.5349 | 1.7900 | 1.7900 | 2.3017 | 3.6209 | H5 | 1.0943 | 2.0988 | 3.0854 | 1.7900 | 1.7709 | 3.3929 | 4.0044 | H6 | 1.0943 | 2.0988 | 3.0854 | 1.7900 | 1.7709 | 3.3929 | 4.0044 | H7 | 2.6340 | 2.1008 | 1.0976 | 2.3017 | 3.3929 | 3.3929 | 1.8608 | H8 | 3.3771 | 2.0457 | 1.0865 | 3.6209 | 4.0044 | 4.0044 | 1.8608 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 118.879 | N2 | C1 | H4 | 113.333 | |
| N2 | C1 | H5 | 108.501 | N2 | C1 | H6 | 108.501 | |
| N2 | C3 | H7 | 123.848 | N2 | C3 | H8 | 119.294 | |
| H4 | C1 | H5 | 109.169 | H4 | C1 | H6 | 109.169 | |
| H5 | C1 | H6 | 108.034 | H7 | C3 | H8 | 116.858 |