Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -634.868322 |
Energy at 298.15K | -634.863898 |
HF Energy | -635.049207 |
Nuclear repulsion energy | 107.931423 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 1015 | 974 | 47.25 | |||
2 | A' | 622 | 597 | 83.12 | |||
3 | A' | 292 | 280 | 10.69 |
A | B | C |
---|---|---|
1.25745 | 0.25532 | 0.21223 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.253 | -0.739 | 0.000 |
Cl2 | 0.000 | 0.453 | 0.000 |
O3 | 1.410 | -0.132 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7298 | 2.7310 | Cl2 | 1.7298 | 1.5261 | O3 | 2.7310 | 1.5261 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 112.647 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | F | -0.326 | |||
2 | Cl | 0.798 | |||
3 | O | -0.472 |
x | y | z | Total | |
---|---|---|---|---|
-0.845 | 1.864 | 0.000 | 2.047 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 52.616 |
---|---|
(<r2>)1/2 | 7.254 |