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 | -2384.372287 |
Energy at 298.15K | |
HF Energy | -2383.804510 |
Nuclear repulsion energy | 179.706911 |
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 | 3013 | 2922 | ||||
2 | A1 | 8098i | 7853i | ||||
3 | B2 | 4859i | 4712i |
A | B | C |
---|---|---|
1.89589 | 0.22444 | 0.20069 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.206 |
O2 | 0.000 | 1.532 | -0.424 |
O3 | 0.000 | -1.532 | -0.424 |
As1 | O2 | O3 | |
---|---|---|---|
As1 | 1.6567 | 1.6567 | O2 | 1.6567 | 3.0646 | O3 | 1.6567 | 3.0646 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | As1 | O3 | 135.313 |