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 | -113.541129 |
Energy at 298.15K | -113.540972 |
HF Energy | -113.216684 |
Nuclear repulsion energy | 25.539355 |
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' | 3456 | 3357 | ||||
2 | A' | 1337 | 1299 | ||||
3 | A' | 1148 | 1115 |
A | B | C |
---|---|---|
22.50535 | 1.35404 | 1.27719 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.061 | 0.804 | 0.000 |
O2 | 0.061 | -0.494 | 0.000 |
H3 | -0.850 | -0.866 | 0.000 |
C1 | O2 | H3 | |
---|---|---|---|
C1 | 1.2981 | 1.9023 | O2 | 1.2981 | 0.9839 | H3 | 1.9023 | 0.9839 |