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 | C2V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -2382.130258 |
Energy at 298.15K | -2382.129180 |
HF Energy | -2381.608226 |
Nuclear repulsion energy | 181.299806 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 912 | 866 | 0.15 | |||
2 | A1 | 282 | 267 | 17.71 | |||
3 | B2 | 1013 | 962 | 104.89 |
A | B | C |
---|---|---|
1.34729 | 0.24499 | 0.20729 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.244 |
O2 | 0.000 | 1.467 | -0.503 |
O3 | 0.000 | -1.467 | -0.503 |
As1 | O2 | O3 | |
---|---|---|---|
As1 | 1.6459 | 1.6459 | O2 | 1.6459 | 2.9333 | O3 | 1.6459 | 2.9333 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | As1 | O3 | 126.012 |