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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 | -133.502467 |
| Energy at 298.15K | -133.508054 |
| HF Energy | -133.088154 |
| Nuclear repulsion energy | 72.420700 |
| 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' | 3244 | 3014 | 33.14 | |||
| 2 | A' | 3175 | 2950 | 31.57 | |||
| 3 | A' | 3107 | 2887 | 53.11 | |||
| 4 | A' | 3079 | 2861 | 43.72 | |||
| 5 | A' | 1822 | 1692 | 21.34 | |||
| 6 | A' | 1578 | 1466 | 23.87 | |||
| 7 | A' | 1546 | 1437 | 0.15 | |||
| 8 | A' | 1514 | 1406 | 1.14 | |||
| 9 | A' | 1303 | 1211 | 16.78 | |||
| 10 | A' | 1173 | 1090 | 0.50 | |||
| 11 | A' | 1025 | 952 | 13.34 | |||
| 12 | A' | 509 | 473 | 5.93 | |||
| 13 | A" | 3199 | 2972 | 22.46 | |||
| 14 | A" | 1546 | 1437 | 5.81 | |||
| 15 | A" | 1192 | 1108 | 1.00 | |||
| 16 | A" | 1107 | 1029 | 21.54 | |||
| 17 | A" | 723 | 672 | 0.97 | |||
| 18 | A" | 215 | 200 | 7.73 |
| A | B | C |
|---|---|---|
| 1.77917 | 0.35919 | 0.31626 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.070 | -0.421 | 0.000 |
| N2 | 0.000 | 0.557 | 0.000 |
| C3 | 1.181 | 0.120 | 0.000 |
| H4 | -0.715 | -1.458 | 0.000 |
| H5 | -1.695 | -0.259 | 0.877 |
| H6 | -1.695 | -0.259 | -0.877 |
| H7 | 1.434 | -0.944 | 0.000 |
| H8 | 2.007 | 0.824 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4498 | 2.3150 | 1.0954 | 1.0892 | 1.0892 | 2.5581 | 3.3196 | N2 | 1.4498 | 1.2588 | 2.1378 | 2.0756 | 2.0756 | 2.0761 | 2.0247 | C3 | 2.3150 | 1.2588 | 2.4668 | 3.0302 | 3.0302 | 1.0944 | 1.0855 | H4 | 1.0954 | 2.1378 | 2.4668 | 1.7792 | 1.7792 | 2.2098 | 3.5522 | H5 | 1.0892 | 2.0756 | 3.0302 | 1.7792 | 1.7549 | 3.3209 | 3.9556 | H6 | 1.0892 | 2.0756 | 3.0302 | 1.7792 | 1.7549 | 3.3209 | 3.9556 | H7 | 2.5581 | 2.0761 | 1.0944 | 2.2098 | 3.3209 | 3.3209 | 1.8592 | H8 | 3.3196 | 2.0247 | 1.0855 | 3.5522 | 3.9556 | 3.9556 | 1.8592 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 117.273 | N2 | C1 | H4 | 113.536 | |
| N2 | C1 | H5 | 108.832 | N2 | C1 | H6 | 108.832 | |
| N2 | C3 | H7 | 123.678 | N2 | C3 | H8 | 119.276 | |
| H4 | C1 | H5 | 109.063 | H4 | C1 | H6 | 109.063 | |
| H5 | C1 | H6 | 107.332 | H7 | C3 | H8 | 117.046 |