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 | 2A" |
hartrees | |
---|---|
Energy at 0K | -796.055572 |
Energy at 298.15K | -796.051545 |
HF Energy | -795.587105 |
Nuclear repulsion energy | 77.383712 |
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' | 2890 | 2723 | 13.26 | |||
2 | A' | 1031 | 971 | 6.31 | |||
3 | A' | 599 | 565 | 12.92 |
A | B | C |
---|---|---|
10.03590 | 0.26177 | 0.25512 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.040 | 1.029 | 0.000 |
S2 | 0.040 | -0.952 | 0.000 |
H3 | -1.278 | -1.236 | 0.000 |
S1 | S2 | H3 | |
---|---|---|---|
S1 | 1.9811 | 2.6209 | S2 | 1.9811 | 1.3485 | H3 | 2.6209 | 1.3485 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H3 | 100.722 |