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 | 2Σ |
hartrees | |
---|---|
Energy at 0K | -675.094704 |
Energy at 298.15K | -675.095461 |
HF Energy | -675.094704 |
Nuclear repulsion energy | 37.739851 |
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 | 465 | 444 | 89.16 |
B |
---|
0.32727 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
K1 | 0.000 | 0.000 | 0.631 |
O2 | 0.000 | 0.000 | -1.500 |
K1 | O2 | |
---|---|---|
K1 | 2.1313 | O2 | 2.1313 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | K | 0.683 | |||
2 | O | -0.683 |