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 | -472.655107 |
Energy at 298.15K | -472.655111 |
HF Energy | -472.365939 |
Nuclear repulsion energy | 45.574136 |
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 | 1213 | 1127 | 13.06 |
B |
---|
0.71582 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.495 |
O2 | 0.000 | 0.000 | -0.991 |
S1 | O2 | |
---|---|---|
S1 | 1.4863 | O2 | 1.4863 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -472.609407 |
Energy at 298.15K | |
HF Energy | -472.299504 |
Nuclear repulsion energy | 45.353978 |
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 | 1181 | 1097 | 8.62 |
B |
---|
0.70892 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.498 |
O2 | 0.000 | 0.000 | -0.996 |
S1 | O2 | |
---|---|---|
S1 | 1.4935 | O2 | 1.4935 |
Electronic state