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 | -113.511144 |
Energy at 298.15K | -113.510990 |
HF Energy | -113.207645 |
Nuclear repulsion energy | 25.634753 |
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' | 3441 | 3441 | ||||
2 | A' | 1393 | 1393 | ||||
3 | A' | 1160 | 1160 |
A | B | C |
---|---|---|
22.03627 | 1.36967 | 1.28952 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.061 | 0.799 | 0.000 |
O2 | 0.061 | -0.493 | 0.000 |
H3 | -0.858 | -0.850 | 0.000 |
C1 | O2 | H3 | |
---|---|---|---|
C1 | 1.2919 | 1.8879 | O2 | 1.2919 | 0.9865 | H3 | 1.8879 | 0.9865 |