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 | -674.815787 |
Energy at 298.15K | -674.817520 |
HF Energy | -674.576199 |
Nuclear repulsion energy | 42.690219 |
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 | 3962 | 3745 | 0.06 | |||
2 | Σ | 441 | 416 | 96.49 | |||
3 | Π | 445 | 420 | 154.77 | |||
3 | Π | 445 | 420 | 154.77 |
B |
---|
0.25594 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
K1 | 0.000 | 0.000 | 0.769 |
O2 | 0.000 | 0.000 | -1.517 |
H3 | 0.000 | 0.000 | -2.477 |
K1 | O2 | H3 | |
---|---|---|---|
K1 | 2.2863 | 3.2459 | O2 | 2.2863 | 0.9596 | H3 | 3.2459 | 0.9596 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
K1 | O2 | H3 | 180.000 |