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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -112.736430 |
Energy at 298.15K | -112.736273 |
HF Energy | -112.561864 |
Nuclear repulsion energy | 25.121044 |
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' | 3337 | 3106 | 6.66 | |||
2 | A' | 1335 | 1242 | 38.85 | |||
3 | A' | 1171 | 1090 | 188.65 |
A | B | C |
---|---|---|
23.72342 | 1.30011 | 1.23256 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.059 | 0.820 | 0.000 |
O2 | 0.059 | -0.497 | 0.000 |
H3 | -0.833 | -0.946 | 0.000 |
C1 | O2 | H3 | |
---|---|---|---|
C1 | 1.3176 | 1.9792 | O2 | 1.3176 | 0.9987 | H3 | 1.9792 | 0.9987 |