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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 | -133.583582 |
| Energy at 298.15K | -133.589131 |
| HF Energy | -133.086811 |
| Nuclear repulsion energy | 72.052756 |
| 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' | 3211 | 3041 | 29.49 | |||
| 2 | A' | 3146 | 2979 | 25.61 | |||
| 3 | A' | 3052 | 2891 | 57.46 | |||
| 4 | A' | 3033 | 2873 | 44.30 | |||
| 5 | A' | 1709 | 1618 | 14.80 | |||
| 6 | A' | 1547 | 1465 | 23.08 | |||
| 7 | A' | 1510 | 1430 | 0.34 | |||
| 8 | A' | 1477 | 1399 | 1.63 | |||
| 9 | A' | 1260 | 1194 | 13.58 | |||
| 10 | A' | 1147 | 1086 | 0.27 | |||
| 11 | A' | 995 | 943 | 12.86 | |||
| 12 | A' | 501 | 475 | 5.51 | |||
| 13 | A" | 3175 | 3008 | 15.99 | |||
| 14 | A" | 1518 | 1437 | 6.39 | |||
| 15 | A" | 1162 | 1101 | 0.97 | |||
| 16 | A" | 1058 | 1002 | 22.42 | |||
| 17 | A" | 706 | 669 | 1.12 | |||
| 18 | A" | 215 | 204 | 7.38 |
| A | B | C |
|---|---|---|
| 1.73400 | 0.35807 | 0.31406 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.075 | -0.413 | 0.000 |
| N2 | 0.000 | 0.567 | 0.000 |
| C3 | 1.187 | 0.103 | 0.000 |
| H4 | -0.719 | -1.452 | 0.000 |
| H5 | -1.699 | -0.247 | 0.880 |
| H6 | -1.699 | -0.247 | -0.880 |
| H7 | 1.422 | -0.970 | 0.000 |
| H8 | 2.023 | 0.800 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4545 | 2.3198 | 1.0991 | 1.0919 | 1.0919 | 2.5580 | 3.3269 | N2 | 1.4545 | 1.2743 | 2.1438 | 2.0798 | 2.0798 | 2.0938 | 2.0367 | C3 | 2.3198 | 1.2743 | 2.4600 | 3.0376 | 3.0376 | 1.0986 | 1.0883 | H4 | 1.0991 | 2.1438 | 2.4600 | 1.7859 | 1.7859 | 2.1942 | 3.5483 | H5 | 1.0919 | 2.0798 | 3.0376 | 1.7859 | 1.7605 | 3.3223 | 3.9659 | H6 | 1.0919 | 2.0798 | 3.0376 | 1.7859 | 1.7605 | 3.3223 | 3.9659 | H7 | 2.5580 | 2.0938 | 1.0986 | 2.1942 | 3.3223 | 3.3223 | 1.8688 | H8 | 3.3269 | 2.0367 | 1.0883 | 3.5483 | 3.9659 | 3.9659 | 1.8688 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 116.294 | N2 | C1 | H4 | 113.449 | |
| N2 | C1 | H5 | 108.690 | N2 | C1 | H6 | 108.690 | |
| N2 | C3 | H7 | 123.698 | N2 | C3 | H8 | 118.882 | |
| H4 | C1 | H5 | 109.192 | H4 | C1 | H6 | 109.192 | |
| H5 | C1 | H6 | 107.454 | H7 | C3 | H8 | 117.420 |