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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 | -133.707076 |
| Energy at 298.15K | -133.712601 |
| HF Energy | -133.110062 |
| Nuclear repulsion energy | 72.049157 |
| 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' | 3164 | 3085 | ||||
| 2 | A' | 3091 | 3013 | ||||
| 3 | A' | 3018 | 2942 | ||||
| 4 | A' | 2993 | 2918 | ||||
| 5 | A' | 1700 | 1658 | ||||
| 6 | A' | 1514 | 1476 | ||||
| 7 | A' | 1481 | 1444 | ||||
| 8 | A' | 1437 | 1401 | ||||
| 9 | A' | 1247 | 1215 | ||||
| 10 | A' | 1124 | 1096 | ||||
| 11 | A' | 971 | 947 | ||||
| 12 | A' | 491 | 479 | ||||
| 13 | A" | 3113 | 3035 | ||||
| 14 | A" | 1488 | 1450 | ||||
| 15 | A" | 1142 | 1113 | ||||
| 16 | A" | 1050 | 1023 | ||||
| 17 | A" | 695 | 677 | ||||
| 18 | A" | 211 | 205 |
| A | B | C |
|---|---|---|
| 1.73469 | 0.35780 | 0.31382 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.074 | -0.417 | 0.000 |
| N2 | 0.000 | 0.569 | 0.000 |
| C3 | 1.187 | 0.108 | 0.000 |
| H4 | -0.709 | -1.453 | 0.000 |
| H5 | -1.701 | -0.256 | 0.879 |
| H6 | -1.701 | -0.256 | -0.879 |
| H7 | 1.413 | -0.964 | 0.000 |
| H8 | 2.024 | 0.801 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4585 | 2.3212 | 1.0978 | 1.0914 | 1.0914 | 2.5465 | 3.3289 | N2 | 1.4585 | 1.2730 | 2.1426 | 2.0850 | 2.0850 | 2.0852 | 2.0369 | C3 | 2.3212 | 1.2730 | 2.4557 | 3.0403 | 3.0403 | 1.0963 | 1.0866 | H4 | 1.0978 | 2.1426 | 2.4557 | 1.7853 | 1.7853 | 2.1774 | 3.5423 | H5 | 1.0914 | 2.0850 | 3.0403 | 1.7853 | 1.7577 | 3.3120 | 3.9703 | H6 | 1.0914 | 2.0850 | 3.0403 | 1.7853 | 1.7577 | 3.3120 | 3.9703 | H7 | 2.5465 | 2.0852 | 1.0963 | 2.1774 | 3.3120 | 3.3120 | 1.8682 | H8 | 3.3289 | 2.0369 | 1.0866 | 3.5423 | 3.9703 | 3.9703 | 1.8682 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 116.212 | N2 | C1 | H4 | 113.138 | |
| N2 | C1 | H5 | 108.858 | N2 | C1 | H6 | 108.858 | |
| N2 | C3 | H7 | 123.133 | N2 | C3 | H8 | 119.160 | |
| H4 | C1 | H5 | 109.272 | H4 | C1 | H6 | 109.272 | |
| H5 | C1 | H6 | 107.274 | H7 | C3 | H8 | 117.707 |