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 | 1Σ |
hartrees | |
---|---|
Energy at 0K | -113.139500 |
Energy at 298.15K | -113.138248 |
HF Energy | -112.779844 |
Nuclear repulsion energy | 22.559783 |
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 | 2231 | 2104 | 76.87 |
B |
---|
1.93943 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.643 |
O2 | 0.000 | 0.000 | 0.483 |
C1 | O2 | |
---|---|---|
C1 | 1.1259 | O2 | 1.1259 |