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 | C*V | 3Σ |
2 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -472.637506 |
Energy at 298.15K | |
HF Energy | -472.329498 |
Nuclear repulsion energy | 44.503331 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 1101 | 1034 | 50.32 | 37.98 | 0.30 | 0.46 |
B |
---|
0.68257 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.507 |
O2 | 0.000 | 0.000 | -1.015 |
S1 | O2 | |
---|---|---|
S1 | 1.5220 | O2 | 1.5220 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -472.599568 |
Energy at 298.15K | |
HF Energy | -472.259703 |
Nuclear repulsion energy | 43.736350 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 967 | 908 | 6.47 | 0.71 | 0.65 | 0.79 |
B |
---|
0.65925 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.516 |
O2 | 0.000 | 0.000 | -1.032 |
S1 | O2 | |
---|---|---|
S1 | 1.5487 | O2 | 1.5487 |
Electronic state