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 | -671.305749 |
Energy at 298.15K | -671.307650 |
HF Energy | -671.176177 |
Nuclear repulsion energy | 43.869857 |
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 | 3545 | 3390 | 261.10 | |||
2 | Σ | 532 | 509 | 53.26 | |||
3 | Π | 505 | 483 | 127.03 | |||
3 | Π | 505 | 483 | 127.03 |
B |
---|
0.27311 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
K1 | 0.000 | 0.000 | 0.745 |
O2 | 0.000 | 0.000 | -1.463 |
H3 | 0.000 | 0.000 | -2.449 |
K1 | O2 | H3 | |
---|---|---|---|
K1 | 2.2080 | 3.1942 | O2 | 2.2080 | 0.9862 | H3 | 3.1942 | 0.9862 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
K1 | O2 | H3 | 180.000 |