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 | -113.492075 |
Energy at 298.15K | -113.491923 |
HF Energy | -113.204318 |
Nuclear repulsion energy | 25.733402 |
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' | 3642 | 3432 | 44.47 | |||
2 | A' | 1420 | 1338 | 139.52 | |||
3 | A' | 1173 | 1105 | 111.39 |
A | B | C |
---|---|---|
23.23687 | 1.37272 | 1.29615 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.060 | 0.798 | 0.000 |
O2 | 0.060 | -0.489 | 0.000 |
H3 | -0.838 | -0.874 | 0.000 |
C1 | O2 | H3 | |
---|---|---|---|
C1 | 1.2877 | 1.8982 | O2 | 1.2877 | 0.9766 | H3 | 1.8982 | 0.9766 |