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 | -112.756175 |
Energy at 298.15K | -112.756006 |
HF Energy | -112.560787 |
Nuclear repulsion energy | 24.822159 |
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' | 3176 | 3080 | ||||
2 | A' | 1264 | 1226 | ||||
3 | A' | 1107 | 1074 |
A | B | C |
---|---|---|
22.89086 | 1.27014 | 1.20337 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.060 | 0.830 | 0.000 |
O2 | 0.060 | -0.504 | 0.000 |
H3 | -0.847 | -0.947 | 0.000 |
C1 | O2 | H3 | |
---|---|---|---|
C1 | 1.3343 | 1.9949 | O2 | 1.3343 | 1.0093 | H3 | 1.9949 | 1.0093 |