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 | -932.235003 |
Energy at 298.15K | -932.235565 |
HF Energy | -931.794927 |
Nuclear repulsion energy | 139.975711 |
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' | 1395 | 1310 | 285.97 | |||
2 | A' | 488 | 458 | 114.56 | |||
3 | A' | 303 | 284 | 6.05 |
A | B | C |
---|---|---|
1.08499 | 0.14808 | 0.13029 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.690 | -1.152 | 0.000 |
S2 | 0.000 | 0.810 | 0.000 |
O3 | 1.467 | 0.828 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.0796 | 2.9280 | S2 | 2.0796 | 1.4667 | O3 | 2.9280 | 1.4667 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 110.110 |