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 | -472.633683 |
Energy at 298.15K | -472.633673 |
HF Energy | -472.324262 |
Nuclear repulsion energy | 44.492611 |
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 | 1102 | 1060 |
B |
---|
0.68212 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.508 |
O2 | 0.000 | 0.000 | -1.015 |
S1 | O2 | |
---|---|---|
S1 | 1.5225 | O2 | 1.5225 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -472.596071 |
Energy at 298.15K | |
HF Energy | -472.255626 |
Nuclear repulsion energy | 43.975246 |
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 | 1029 | 990 |
B |
---|
0.66661 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.513 |
O2 | 0.000 | 0.000 | -1.027 |
S1 | O2 | |
---|---|---|
S1 | 1.5401 | O2 | 1.5401 |
Electronic state