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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -225.478678 |
Energy at 298.15K | -225.479675 |
HF Energy | -225.478678 |
Nuclear repulsion energy | 69.215299 |
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 | 1227 | 1182 | 0.46 | |||
2 | A1 | 733 | 706 | 10.09 | |||
3 | B2 | 1146 | 1104 | 175.56 |
A | B | C |
---|---|---|
3.75212 | 0.44821 | 0.40038 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.433 |
O2 | 0.000 | 1.084 | -0.216 |
O3 | 0.000 | -1.084 | -0.216 |
O1 | O2 | O3 | |
---|---|---|---|
O1 | 1.2637 | 1.2637 | O2 | 1.2637 | 2.1686 | O3 | 1.2637 | 2.1686 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | O3 | 118.188 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | 0.199 | |||
2 | O | -0.099 | |||
3 | O | -0.099 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.594 | 0.594 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.774 | 0.000 | 0.000 |
y | 0.000 | 3.792 | 0.000 |
z | 0.000 | 0.000 | 1.116 |
<r2> | 30.908 |
---|---|
(<r2>)1/2 | 5.559 |