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 | 1Σ |
2 | 1 | yes | C*V | 3Π |
hartrees | |
---|---|
Energy at 0K | -113.036546 |
Energy at 298.15K | -113.035294 |
HF Energy | -112.738665 |
Nuclear repulsion energy | 22.080524 |
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 | 2113 | 1985 | 35.69 |
B |
---|
1.85800 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.657 |
O2 | 0.000 | 0.000 | 0.493 |
C1 | O2 | |
---|---|---|
C1 | 1.1504 | O2 | 1.1504 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -112.802795 |
Energy at 298.15K | -112.801543 |
HF Energy | -112.551686 |
Nuclear repulsion energy | 21.583513 |
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 | 2514 | 2361 | 979.78 |
B |
---|
1.77530 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.672 |
O2 | 0.000 | 0.000 | 0.504 |
C1 | O2 | |
---|---|---|
C1 | 1.1768 | O2 | 1.1768 |
Electronic state