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 | -2384.201116 |
Energy at 298.15K | -2384.200020 |
HF Energy | -2384.201116 |
Nuclear repulsion energy | 182.841457 |
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 | 928 | 896 | 1.87 | |||
2 | A1 | 269 | 259 | 16.21 | |||
3 | B2 | 952 | 918 | 19.44 |
A | B | C |
---|---|---|
1.45039 | 0.24592 | 0.21027 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.239 |
O2 | 0.000 | 1.464 | -0.493 |
O3 | 0.000 | -1.464 | -0.493 |
As1 | O2 | O3 | |
---|---|---|---|
As1 | 1.6370 | 1.6370 | O2 | 1.6370 | 2.9289 | O3 | 1.6370 | 2.9289 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | As1 | O3 | 126.917 |