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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 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -416.456600 |
| Energy at 298.15K | -416.458041 |
| HF Energy | -416.137331 |
| Nuclear repulsion energy | 48.610932 |
| 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' | 2205 | 2096 | 324.27 | |||
| 2 | A' | 1095 | 1040 | 19.45 | |||
| 3 | A' | 1011 | 961 | 26.83 |
| A | B | C |
|---|---|---|
| 8.75169 | 0.65745 | 0.61152 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.059 | -0.496 | 0.000 |
| O2 | 0.059 | 1.037 | 0.000 |
| H3 | -1.362 | -0.861 | 0.000 |
| P1 | O2 | H3 | |
|---|---|---|---|
| P1 | 1.5333 | 1.4670 | O2 | 1.5333 | 2.3713 | H3 | 1.4670 | 2.3713 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | P1 | H3 | 104.419 |
Electronic state