Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 3Σ |
2 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -472.623817 |
Energy at 298.15K | -472.623813 |
HF Energy | -472.325332 |
Nuclear repulsion energy | 44.777210 |
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 | 1143 | 1080 | 2.42 |
B |
---|
0.69100 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.504 |
O2 | 0.000 | 0.000 | -1.008 |
S1 | O2 | |
---|---|---|
S1 | 1.5127 | O2 | 1.5127 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -472.582704 |
Energy at 298.15K | |
HF Energy | -472.257729 |
Nuclear repulsion energy | 44.400245 |
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 | 1092 | 1031 | 2.73 |
B |
---|
0.67941 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.509 |
O2 | 0.000 | 0.000 | -1.017 |
S1 | O2 | |
---|---|---|
S1 | 1.5255 | O2 | 1.5255 |
Electronic state