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 | -675.789921 |
Energy at 298.15K | -675.791390 |
HF Energy | -675.789921 |
Nuclear repulsion energy | 42.427472 |
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 | 3880 | 3739 | 2.58 | |||
2 | Σ | 427 | 412 | 54.96 | |||
3 | Π | 318 | 306 | 67.39 | |||
3 | Π | 318 | 306 | 67.39 |
B |
---|
0.25245 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
K1 | 0.000 | 0.000 | 0.774 |
O2 | 0.000 | 0.000 | -1.528 |
H3 | 0.000 | 0.000 | -2.487 |
K1 | O2 | H3 | |
---|---|---|---|
K1 | 2.3027 | 3.2617 | O2 | 2.3027 | 0.9590 | H3 | 3.2617 | 0.9590 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
K1 | O2 | H3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | K | 0.845 | |||
2 | O | -1.079 | |||
3 | H | 0.235 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 8.188 | 8.188 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 3.107 | 0.000 | 0.000 |
y | 0.000 | 3.107 | 0.000 |
z | 0.000 | 0.000 | 4.165 |
<r2> | 47.776 |
---|---|
(<r2>)1/2 | 6.912 |