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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 | -416.591079 |
| Energy at 298.15K | -416.592525 |
| Nuclear repulsion energy | 49.385089 |
| 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' | 2213 | 2109 | 260.86 | |||
| 2 | A' | 1145 | 1091 | 33.88 | |||
| 3 | A' | 1001 | 954 | 24.31 |
| A | B | C |
|---|---|---|
| 8.89224 | 0.67992 | 0.63162 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.059 | -0.488 | 0.000 |
| O2 | 0.059 | 1.020 | 0.000 |
| H3 | -1.350 | -0.839 | 0.000 |
| P1 | O2 | H3 | |
|---|---|---|---|
| P1 | 1.5082 | 1.4521 | O2 | 1.5082 | 2.3328 | H3 | 1.4521 | 2.3328 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | P1 | H3 | 103.984 |