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 | -472.677813 |
Energy at 298.15K | |
HF Energy | -472.359856 |
Nuclear repulsion energy | 43.960425 |
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 | 1072 | 1028 | 53.98 | 26.92 | 0.34 | 0.51 |
B |
---|
0.66602 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.514 |
O2 | 0.000 | 0.000 | -1.027 |
S1 | O2 | |
---|---|---|
S1 | 1.5408 | O2 | 1.5408 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -472.641214 |
Energy at 298.15K | |
HF Energy | -472.288540 |
Nuclear repulsion energy | 43.135464 |
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 | 931 | 893 | 5.52 | 1.07 | 0.19 | 0.33 |
B |
---|
0.64126 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.523 |
O2 | 0.000 | 0.000 | -1.047 |
S1 | O2 | |
---|---|---|
S1 | 1.5703 | O2 | 1.5703 |
Electronic state