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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 | -416.493297 |
| Energy at 298.15K | -416.494731 |
| Nuclear repulsion energy | 48.316406 |
| 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' | 2224 | 2155 | 264.84 | |||
| 2 | A' | 1070 | 1037 | 27.38 | |||
| 3 | A' | 983 | 953 | 21.88 |
| A | B | C |
|---|---|---|
| 8.69489 | 0.64889 | 0.60382 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.059 | -0.501 | 0.000 |
| O2 | 0.059 | 1.044 | 0.000 |
| H3 | -1.364 | -0.837 | 0.000 |
| P1 | O2 | H3 | |
|---|---|---|---|
| P1 | 1.5452 | 1.4630 | O2 | 1.5452 | 2.3596 | H3 | 1.4630 | 2.3596 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | P1 | H3 | 103.295 |