Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -675.551026 |
Energy at 298.15K | -675.546649 |
HF Energy | -675.755125 |
Nuclear repulsion energy | 44.438983 |
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 | 3876 | 3740 | 2.04 | |||
2 | Σ | 494 | 477 | 71.26 | |||
3 | Π | 306 | 295 | 77.24 | |||
3 | Π | 306 | 295 | 77.24 |
B |
---|
0.27903 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
K1 | 0.000 | 0.000 | 0.737 |
O2 | 0.000 | 0.000 | -1.449 |
H3 | 0.000 | 0.000 | -2.407 |
K1 | O2 | H3 | |
---|---|---|---|
K1 | 2.1861 | 3.1436 | O2 | 2.1861 | 0.9575 | H3 | 3.1436 | 0.9575 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
K1 | O2 | H3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | K | 0.570 | |||
2 | O | -0.788 | |||
3 | H | 0.219 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 6.220 | 6.220 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 44.220 |
---|---|
(<r2>)1/2 | 6.650 |