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 | -2384.535024 |
Energy at 298.15K | -2384.530692 |
HF Energy | -2381.610512 |
Nuclear repulsion energy | 185.103912 |
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 | 967 | 912 | 0.45 | |||
2 | A1 | 289 | 273 | 17.05 | |||
3 | B2 | 1312 | 1237 | 1064.19 |
A | B | C |
---|---|---|
1.80845 | 0.23252 | 0.20603 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.211 |
O2 | 0.000 | 1.505 | -0.434 |
O3 | 0.000 | -1.505 | -0.434 |
As1 | O2 | O3 | |
---|---|---|---|
As1 | 1.6377 | 1.6377 | O2 | 1.6377 | 3.0109 | O3 | 1.6377 | 3.0109 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | As1 | O3 | 124.007 |