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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 | -416.415679 |
| Energy at 298.15K | -416.417139 |
| HF Energy | -416.122896 |
| Nuclear repulsion energy | 49.734121 |
| 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' | 2256 | 2118 | 304.10 | |||
| 2 | A' | 1240 | 1164 | 37.23 | |||
| 3 | A' | 1045 | 981 | 41.53 |
| A | B | C |
|---|---|---|
| 8.95374 | 0.69028 | 0.64088 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.059 | -0.483 | 0.000 |
| O2 | 0.059 | 1.012 | 0.000 |
| H3 | -1.347 | -0.855 | 0.000 |
| P1 | O2 | H3 | |
|---|---|---|---|
| P1 | 1.4955 | 1.4538 | O2 | 1.4955 | 2.3370 | H3 | 1.4538 | 2.3370 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | P1 | H3 | 104.810 |