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 | -489.550156 |
Energy at 298.15K | -489.554057 |
HF Energy | -489.202621 |
Nuclear repulsion energy | 93.815099 |
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' | 3626 | 3485 | 37.65 | |||
2 | A' | 3496 | 3360 | 91.22 | |||
3 | A' | 3087 | 2966 | 21.98 | |||
4 | A' | 1714 | 1648 | 118.12 | |||
5 | A' | 1502 | 1444 | 136.18 | |||
6 | A' | 1311 | 1260 | 255.16 | |||
7 | A' | 1195 | 1148 | 20.73 | |||
8 | A' | 884 | 849 | 16.74 | |||
9 | A' | 447 | 429 | 2.09 | |||
10 | A" | 994 | 956 | 24.83 | |||
11 | A" | 686 | 659 | 129.21 | |||
12 | A" | 525 | 505 | 201.55 |
A | B | C |
---|---|---|
2.06088 | 0.19855 | 0.18110 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.642 | 0.000 |
S2 | -0.785 | -0.811 | 0.000 |
N3 | 1.344 | 0.825 | 0.000 |
H4 | -0.559 | 1.584 | 0.000 |
H5 | 1.957 | 0.013 | 0.000 |
H6 | 1.759 | 1.751 | 0.000 |
C1 | S2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.6518 | 1.3562 | 1.0952 | 2.0555 | 2.0794 | S2 | 1.6518 | 2.6850 | 2.4055 | 2.8632 | 3.6108 | N3 | 1.3562 | 2.6850 | 2.0490 | 1.0173 | 1.0151 | H4 | 1.0952 | 2.4055 | 2.0490 | 2.9663 | 2.3244 | H5 | 2.0555 | 2.8632 | 1.0173 | 2.9663 | 1.7495 | H6 | 2.0794 | 3.6108 | 1.0151 | 2.3244 | 1.7495 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H5 | 119.314 | C1 | N3 | H6 | 121.875 | |
S2 | C1 | N3 | 126.122 | S2 | C1 | H4 | 120.904 | |
H5 | N3 | H6 | 118.810 |