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 | -32.013535 |
Energy at 298.15K | -32.014655 |
HF Energy | -31.798998 |
Nuclear repulsion energy | 18.608349 |
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' | 3482 | 3398 | 17.49 | |||
2 | A' | 1457 | 1422 | 66.57 | |||
3 | A' | 1392 | 1358 | 95.08 |
A | B | C |
---|---|---|
20.34559 | 1.03311 | 0.98318 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.056 | -0.634 | 0.000 |
O2 | 0.056 | 0.750 | 0.000 |
H3 | -0.894 | -0.924 | 0.000 |
O1 | O2 | H3 | |
---|---|---|---|
O1 | 1.3841 | 0.9936 | O2 | 1.3841 | 1.9251 | H3 | 0.9936 | 1.9251 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | H3 | 106.975 |
Electronic state