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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -75.972572 |
Energy at 298.15K | -75.972051 |
HF Energy | -75.972572 |
Nuclear repulsion energy | 8.816013 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3484 | 3365 | 6.11 | |||
2 | A' | 2526 | 2440 | 5.03 | |||
3 | A' | 1498 | 1446 | 35.46 |
A | B | C |
---|---|---|
20.91648 | 8.46550 | 6.02643 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.124 | 0.000 |
H2 | 0.784 | -0.494 | 0.000 |
H3 | -0.784 | -0.494 | 0.000 |
O1 | H2 | H3 | |
---|---|---|---|
O1 | 0.9986 | 0.9986 | H2 | 0.9986 | 1.5687 | H3 | 0.9986 | 1.5687 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | O1 | H3 | 103.525 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.645 | |||
2 | H | 0.322 | |||
3 | H | 0.322 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | -2.241 | 0.000 | 2.241 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 1.116 | 0.000 | 0.000 |
y | 0.000 | 0.678 | 0.000 |
z | 0.000 | 0.000 | 0.119 |
<r2> | 5.369 |
---|---|
(<r2>)1/2 | 2.317 |