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 | -438.078138 |
Energy at 298.15K | -438.081980 |
HF Energy | -437.729873 |
Nuclear repulsion energy | 55.784235 |
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' | 3166 | 3166 | 8.62 | |||
2 | A' | 3071 | 3071 | 24.89 | |||
3 | A' | 2717 | 2717 | 5.33 | |||
4 | A' | 1479 | 1479 | 5.60 | |||
5 | A' | 1355 | 1355 | 8.22 | |||
6 | A' | 1096 | 1096 | 9.82 | |||
7 | A' | 798 | 798 | 0.47 | |||
8 | A' | 718 | 718 | 1.88 | |||
9 | A" | 3169 | 3169 | 7.81 | |||
10 | A" | 1468 | 1468 | 3.29 | |||
11 | A" | 972 | 972 | 3.57 | |||
12 | A" | 228 | 228 | 10.81 |
A | B | C |
---|---|---|
3.37628 | 0.42268 | 0.40534 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 1.165 | 0.000 |
S2 | -0.048 | -0.672 | 0.000 |
H3 | 1.294 | -0.831 | 0.000 |
H4 | -1.105 | 1.472 | 0.000 |
H5 | 0.437 | 1.560 | 0.903 |
H6 | 0.437 | 1.560 | -0.903 |
C1 | S2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.8365 | 2.4052 | 1.1000 | 1.0987 | 1.0987 | S2 | 1.8365 | 1.3520 | 2.3897 | 2.4561 | 2.4561 | H3 | 2.4052 | 1.3520 | 3.3253 | 2.6959 | 2.6959 | H4 | 1.1000 | 2.3897 | 3.3253 | 1.7886 | 1.7886 | H5 | 1.0987 | 2.4561 | 2.6959 | 1.7886 | 1.8061 | H6 | 1.0987 | 2.4561 | 2.6959 | 1.7886 | 1.8061 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H3 | 96.760 | S2 | C1 | H4 | 106.210 | |
S2 | C1 | H5 | 111.093 | S2 | C1 | H6 | 111.093 | |
H4 | C1 | H5 | 108.874 | H4 | C1 | H6 | 108.874 | |
H5 | C1 | H6 | 110.555 |