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 | -795.869025 |
Energy at 298.15K | -795.869944 |
HF Energy | -795.586595 |
Nuclear repulsion energy | 77.054532 |
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' | 2602 | 2525 | ||||
2 | A' | 932 | 905 | ||||
3 | A' | 579 | 562 |
A | B | C |
---|---|---|
9.87907 | 0.25602 | 0.24955 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.040 | 1.041 | 0.000 |
S2 | 0.040 | -0.963 | 0.000 |
H3 | -1.288 | -1.245 | 0.000 |
S1 | S2 | H3 | |
---|---|---|---|
S1 | 2.0034 | 2.6439 | S2 | 2.0034 | 1.3582 | H3 | 2.6439 | 1.3582 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H3 | 102.003 |