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 | -150.605047 |
Energy at 298.15K | -150.606139 |
HF Energy | -150.201197 |
Nuclear repulsion energy | 31.751635 |
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' | 3622 | 3518 | ||||
2 | A' | 1427 | 1386 | ||||
3 | A' | 1080 | 1049 |
A | B | C |
---|---|---|
20.23375 | 1.09619 | 1.03985 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.056 | -0.620 | 0.000 |
O2 | 0.056 | 0.727 | 0.000 |
H3 | -0.894 | -0.854 | 0.000 |
O1 | O2 | H3 | |
---|---|---|---|
O1 | 1.3477 | 0.9784 | O2 | 1.3477 | 1.8445 | H3 | 0.9784 | 1.8445 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | H3 | 103.793 |