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 | -113.549562 |
Energy at 298.15K | -113.549406 |
HF Energy | -113.227994 |
Nuclear repulsion energy | 25.761099 |
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' | 3557 | 3450 | ||||
2 | A' | 1392 | 1350 | ||||
3 | A' | 1147 | 1112 |
A | B | C |
---|---|---|
22.39438 | 1.38102 | 1.30080 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.061 | 0.796 | 0.000 |
O2 | 0.061 | -0.491 | 0.000 |
H3 | -0.851 | -0.843 | 0.000 |
C1 | O2 | H3 | |
---|---|---|---|
C1 | 1.2871 | 1.8750 | O2 | 1.2871 | 0.9772 | H3 | 1.8750 | 0.9772 |