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 | -995.091793 |
Energy at 298.15K | -995.092372 |
HF Energy | -994.938712 |
Nuclear repulsion energy | 136.406405 |
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 | 645 | 613 | 0.11 | |||
2 | A1 | 295 | 280 | 0.13 | |||
3 | B2 | 675 | 641 | 13.97 |
A | B | C |
---|---|---|
1.37066 | 0.11721 | 0.10798 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.787 |
Cl2 | 0.000 | 1.434 | -0.185 |
Cl3 | 0.000 | -1.434 | -0.185 |
O1 | Cl2 | Cl3 | |
---|---|---|---|
O1 | 1.7324 | 1.7324 | Cl2 | 1.7324 | 2.8681 | Cl3 | 1.7324 | 2.8681 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | O1 | Cl3 | 111.741 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.476 | |||
2 | Cl | 0.238 | |||
3 | Cl | 0.238 |
x | y | z | |
---|---|---|---|
x | 1.959 | 0.000 | 0.000 |
y | 0.000 | 6.334 | 0.000 |
z | 0.000 | 0.000 | 2.726 |
<r2> | 94.187 |
---|---|
(<r2>)1/2 | 9.705 |