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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -225.189658 |
| Energy at 298.15K | -225.190659 |
| HF Energy | -224.333143 |
| Nuclear repulsion energy | 67.880042 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 1114 | 1072 | ||||
| 2 | A1 | 703 | 677 | ||||
| 3 | B2 | 1578 | 1520 |
| A | B | C |
|---|---|---|
| 3.52456 | 0.43377 | 0.38623 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.446 |
| O2 | 0.000 | 1.102 | -0.223 |
| O3 | 0.000 | -1.102 | -0.223 |
| O1 | O2 | O3 | |
|---|---|---|---|
| O1 | 1.2897 | 1.2897 | O2 | 1.2897 | 2.2044 | O3 | 1.2897 | 2.2044 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | O1 | O3 | 117.432 |