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 | -438.204330 |
Energy at 298.15K | -438.208230 |
HF Energy | -437.756663 |
Nuclear repulsion energy | 56.483653 |
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' | 3172 | 3008 | 6.81 | |||
2 | A' | 3103 | 2942 | 22.07 | |||
3 | A' | 2732 | 2591 | 4.48 | |||
4 | A' | 1524 | 1445 | 6.38 | |||
5 | A' | 1389 | 1317 | 5.91 | |||
6 | A' | 1119 | 1061 | 10.83 | |||
7 | A' | 814 | 772 | 0.54 | |||
8 | A' | 738 | 700 | 1.35 | |||
9 | A" | 3175 | 3010 | 7.80 | |||
10 | A" | 1509 | 1431 | 4.06 | |||
11 | A" | 992 | 941 | 3.92 | |||
12 | A" | 253 | 240 | 12.59 |
A | B | C |
---|---|---|
3.47566 | 0.43284 | 0.41506 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 1.150 | 0.000 |
S2 | -0.048 | -0.664 | 0.000 |
H3 | 1.279 | -0.814 | 0.000 |
H4 | -1.089 | 1.450 | 0.000 |
H5 | 0.430 | 1.543 | 0.889 |
H6 | 0.430 | 1.543 | -0.889 |
C1 | S2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.8138 | 2.3702 | 1.0834 | 1.0826 | 1.0826 | S2 | 1.8138 | 1.3356 | 2.3562 | 2.4265 | 2.4265 | H3 | 2.3702 | 1.3356 | 3.2761 | 2.6583 | 2.6583 | H4 | 1.0834 | 2.3562 | 3.2761 | 1.7619 | 1.7619 | H5 | 1.0826 | 2.4265 | 2.6583 | 1.7619 | 1.7772 | H6 | 1.0826 | 2.4265 | 2.6583 | 1.7619 | 1.7772 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H3 | 96.451 | S2 | C1 | H4 | 106.071 | |
S2 | C1 | H5 | 111.291 | S2 | C1 | H6 | 111.291 | |
H4 | C1 | H5 | 108.861 | H4 | C1 | H6 | 108.861 | |
H5 | C1 | H6 | 110.324 |