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 | -675.015673 |
Energy at 298.15K | -675.017166 |
HF Energy | -674.612971 |
Nuclear repulsion energy | 44.251127 |
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 | 3956 | 3774 | 2.26 | |||
2 | Σ | 489 | 467 | 84.78 | |||
3 | Π | 306 | 292 | 108.04 | |||
3 | Π | 306 | 292 | 108.04 |
B |
---|
0.27662 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
K1 | 0.000 | 0.000 | 0.740 |
O2 | 0.000 | 0.000 | -1.456 |
H3 | 0.000 | 0.000 | -2.410 |
K1 | O2 | H3 | |
---|---|---|---|
K1 | 2.1963 | 3.1504 | O2 | 2.1963 | 0.9541 | H3 | 3.1504 | 0.9541 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
K1 | O2 | H3 | 180.000 |