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 | -150.530844 |
Energy at 298.15K | -150.531936 |
HF Energy | -150.174460 |
Nuclear repulsion energy | 31.662348 |
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' | 3717 | 3499 | 20.82 | |||
2 | A' | 1435 | 1351 | 46.60 | |||
3 | A' | 1096 | 1031 | 21.93 |
A | B | C |
---|---|---|
20.41975 | 1.08721 | 1.03225 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.056 | -0.623 | 0.000 |
O2 | 0.056 | 0.730 | 0.000 |
H3 | -0.890 | -0.857 | 0.000 |
O1 | O2 | H3 | |
---|---|---|---|
O1 | 1.3533 | 0.9742 | O2 | 1.3533 | 1.8474 | H3 | 0.9742 | 1.8474 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | H3 | 103.876 |