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 | -2384.021377 |
Energy at 298.15K | -2384.020262 |
HF Energy | -2384.021377 |
Nuclear repulsion energy | 180.389746 |
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 | 893 | 857 | 1.58 | |||
2 | A1 | 279 | 268 | 17.24 | |||
3 | B2 | 879 | 844 | 9.75 |
A | B | C |
---|---|---|
1.30112 | 0.24400 | 0.20547 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.247 |
O2 | 0.000 | 1.478 | -0.509 |
O3 | 0.000 | -1.478 | -0.509 |
As1 | O2 | O3 | |
---|---|---|---|
As1 | 1.6599 | 1.6599 | O2 | 1.6599 | 2.9552 | O3 | 1.6599 | 2.9552 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | As1 | O3 | 125.783 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | As | 0.886 | |||
2 | O | -0.443 | |||
3 | O | -0.443 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.882 | 1.882 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 2.935 | 0.000 | 0.000 |
y | 0.000 | 6.135 | 0.000 |
z | 0.000 | 0.000 | 3.599 |
<r2> | 58.521 |
---|---|
(<r2>)1/2 | 7.650 |