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 | -674.773623 |
Energy at 298.15K | -674.775248 |
HF Energy | -674.551750 |
Nuclear repulsion energy | 43.720326 |
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 | 3971 | 3719 | 2.03 | |||
2 | Σ | 494 | 463 | 72.92 | |||
3 | Π | 366 | 343 | 105.15 | |||
3 | Π | 366 | 343 | 105.15 |
B |
---|
0.26963 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
K1 | 0.000 | 0.000 | 0.750 |
O2 | 0.000 | 0.000 | -1.476 |
H3 | 0.000 | 0.000 | -2.434 |
K1 | O2 | H3 | |
---|---|---|---|
K1 | 2.2253 | 3.1838 | O2 | 2.2253 | 0.9585 | H3 | 3.1838 | 0.9585 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
K1 | O2 | H3 | 180.000 |