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 | -148.258734 |
Energy at 298.15K | -148.259844 |
HF Energy | -148.195742 |
Nuclear repulsion energy | 31.079406 |
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' | 3721 | 3244 | 50.44 | |||
2 | A' | 1591 | 1387 | 9.74 | |||
3 | A' | 1411 | 1230 | 38.25 |
A | B | C |
---|---|---|
18.07230 | 1.06229 | 1.00332 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.060 | -0.617 | 0.000 |
O2 | 0.060 | 0.715 | 0.000 |
H3 | -0.961 | -0.781 | 0.000 |
O1 | O2 | H3 | |
---|---|---|---|
O1 | 1.3317 | 1.0346 | O2 | 1.3317 | 1.8110 | H3 | 1.0346 | 1.8110 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | H3 | 99.099 |