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 | -113.537505 |
Energy at 298.15K | -113.537346 |
HF Energy | -113.216520 |
Nuclear repulsion energy | 25.496737 |
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' | 3452 | 3375 | ||||
2 | A' | 1325 | 1296 | ||||
3 | A' | 1144 | 1119 |
A | B | C |
---|---|---|
22.46825 | 1.34899 | 1.27259 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.061 | 0.805 | 0.000 |
O2 | 0.061 | -0.495 | 0.000 |
H3 | -0.851 | -0.867 | 0.000 |
C1 | O2 | H3 | |
---|---|---|---|
C1 | 1.3006 | 1.9047 | O2 | 1.3006 | 0.9845 | H3 | 1.9047 | 0.9845 |