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 | -22.683027 |
Energy at 298.15K | -22.684377 |
HF Energy | -22.477978 |
Nuclear repulsion energy | 12.564346 |
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' | 2062 | 1993 | 388.02 | |||
2 | A' | 922 | 891 | 35.85 | |||
3 | A' | 787 | 760 | 1.76 |
A | B | C |
---|---|---|
8.11659 | 0.55765 | 0.52180 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.061 | -0.545 | 0.000 |
O2 | 0.061 | 1.126 | 0.000 |
H3 | -1.409 | -0.831 | 0.000 |
P1 | O2 | H3 | |
---|---|---|---|
P1 | 1.6710 | 1.4975 | O2 | 1.6710 | 2.4478 | H3 | 1.4975 | 2.4478 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | H3 | 101.025 |
Electronic state