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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -635.182556 |
Energy at 298.15K | -635.183184 |
HF Energy | -635.182556 |
Nuclear repulsion energy | 110.171137 |
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' | 1058 | 1058 | 68.57 | |||
2 | A' | 604 | 604 | 113.52 | |||
3 | A' | 310 | 310 | 7.18 |
A | B | C |
---|---|---|
1.21397 | 0.27314 | 0.22297 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.210 | -0.740 | 0.000 |
Cl2 | 0.000 | 0.462 | 0.000 |
O3 | 1.361 | -0.150 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7050 | 2.6370 | Cl2 | 1.7050 | 1.4920 | O3 | 2.6370 | 1.4920 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 110.967 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | F | -0.274 | |||
2 | Cl | 0.580 | |||
3 | O | -0.306 |
x | y | z | Total | |
---|---|---|---|---|
-0.625 | 1.705 | 0.000 | 1.816 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.929 | 0.298 | 0.000 |
y | 0.298 | 3.185 | 0.000 |
z | 0.000 | 0.000 | 2.468 |
<r2> | 51.009 |
---|---|
(<r2>)1/2 | 7.142 |