Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -416.497918 |
Energy at 298.15K | -416.499378 |
Nuclear repulsion energy | 49.778833 |
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' | 2200 | 2099 | 345.18 | |||
2 | A' | 1198 | 1143 | 43.27 | |||
3 | A' | 1047 | 999 | 46.69 |
A | B | C |
---|---|---|
8.97099 | 0.69153 | 0.64204 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.059 | -0.482 | 0.000 |
O2 | 0.059 | 1.012 | 0.000 |
H3 | -1.346 | -0.859 | 0.000 |
P1 | O2 | H3 | |
---|---|---|---|
P1 | 1.4938 | 1.4541 | O2 | 1.4938 | 2.3389 | H3 | 1.4541 | 2.3389 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | H3 | 105.007 |