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 | -2382.152033 |
Energy at 298.15K | -2382.151045 |
HF Energy | -2381.646495 |
Nuclear repulsion energy | 183.698898 |
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 | 987 | 919 | 6.23 | |||
2 | A1 | 297 | 277 | 29.25 | |||
3 | B2 | 3262 | 3038 | 111842.20 |
A | B | C |
---|---|---|
1.55909 | 0.24490 | 0.21165 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.231 |
O2 | 0.000 | 1.468 | -0.476 |
O3 | 0.000 | -1.468 | -0.476 |
As1 | O2 | O3 | |
---|---|---|---|
As1 | 1.6296 | 1.6296 | O2 | 1.6296 | 2.9365 | O3 | 1.6296 | 2.9365 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | As1 | O3 | 128.574 |