Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 2A" |
hartrees | |
---|---|
Energy at 0K | -150.738654 |
Energy at 298.15K | -150.739751 |
HF Energy | -150.236431 |
Nuclear repulsion energy | 32.056135 |
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' | 3688 | 3529 | ||||
2 | A' | 1437 | 1375 | ||||
3 | A' | 1123 | 1075 |
A | B | C |
---|---|---|
20.59162 | 1.11769 | 1.06015 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.055 | -0.614 | 0.000 |
O2 | 0.055 | 0.720 | 0.000 |
H3 | -0.887 | -0.847 | 0.000 |
O1 | O2 | H3 | |
---|---|---|---|
O1 | 1.3345 | 0.9702 | O2 | 1.3345 | 1.8282 | H3 | 0.9702 | 1.8282 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | H3 | 103.856 |