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 | -416.482326 |
Energy at 298.15K | -416.483784 |
HF Energy | -416.160684 |
Nuclear repulsion energy | 49.817700 |
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' | 2110 | 2012 | ||||
2 | A' | 1214 | 1158 | ||||
3 | A' | 1038 | 990 |
A | B | C |
---|---|---|
8.83247 | 0.69413 | 0.64355 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.357 | -0.858 | 0.000 |
P2 | 0.059 | -0.481 | 0.000 |
O3 | 0.059 | 1.010 | 0.000 |
H1 | P2 | O3 | |
---|---|---|---|
H1 | 1.4649 | 2.3437 | P2 | 1.4649 | 1.4909 | O3 | 2.3437 | 1.4909 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | H3 | 37.929 |
Electronic state