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 | CS | 2A" |
hartrees | |
---|---|
Energy at 0K | -150.937200 |
Energy at 298.15K | -150.938299 |
HF Energy | -150.937200 |
Nuclear repulsion energy | 32.003953 |
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' | 3542 | 3426 | 15.82 | |||
2 | A' | 1423 | 1377 | 37.29 | |||
3 | A' | 1142 | 1105 | 25.30 |
A | B | C |
---|---|---|
20.33214 | 1.11711 | 1.05893 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.056 | -0.612 | 0.000 |
O2 | 0.056 | 0.721 | 0.000 |
H3 | -0.893 | -0.866 | 0.000 |
O1 | O2 | H3 | |
---|---|---|---|
O1 | 1.3331 | 0.9825 | O2 | 1.3331 | 1.8489 | H3 | 0.9825 | 1.8489 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | H3 | 104.959 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.055 | |||
2 | O | -0.165 | |||
3 | H | 0.219 |
x | y | z | Total | |
---|---|---|---|---|
-1.667 | -1.425 | 0.000 | 2.193 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 1.709 | 0.247 | 0.000 |
y | 0.247 | 2.717 | 0.000 |
z | 0.000 | 0.000 | 1.363 |
<r2> | 15.454 |
---|---|
(<r2>)1/2 | 3.931 |