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 | -675.164901 |
Energy at 298.15K | -675.166552 |
HF Energy | -674.634060 |
Nuclear repulsion energy | 43.831694 |
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 | 3937 | 3755 | ||||
2 | Σ | 448 | 428 | ||||
3 | Π | 394 | 376 | ||||
3 | Π | 394 | 376 |
B |
---|
0.27096 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
K1 | 0.000 | 0.000 | 0.748 |
O2 | 0.000 | 0.000 | -1.472 |
H3 | 0.000 | 0.000 | -2.427 |
K1 | O2 | H3 | |
---|---|---|---|
K1 | 2.2200 | 3.1749 | O2 | 2.2200 | 0.9549 | H3 | 3.1749 | 0.9549 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
K1 | O2 | H3 | 180.000 |