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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 | CS | 2A" |
| hartrees | |
|---|---|
| Energy at 0K | -150.625170 |
| Energy at 298.15K | -150.626262 |
| HF Energy | -150.234016 |
| Nuclear repulsion energy | 31.835654 |
| 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' | 3694 | 3529 | 25.57 | |||
| 2 | A' | 1418 | 1355 | 34.30 | |||
| 3 | A' | 1092 | 1044 | 22.18 |
| A | B | C |
|---|---|---|
| 20.55208 | 1.10033 | 1.04441 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.055 | -0.619 | 0.000 |
| O2 | 0.055 | 0.726 | 0.000 |
| H3 | -0.888 | -0.856 | 0.000 |
| O1 | O2 | H3 | |
|---|---|---|---|
| O1 | 1.3448 | 0.9725 | O2 | 1.3448 | 1.8421 | H3 | 0.9725 | 1.8421 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | O1 | H3 | 104.144 |