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 | -635.086881 |
Energy at 298.15K | -635.087453 |
HF Energy | -635.086881 |
Nuclear repulsion energy | 106.418599 |
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' | 994 | 966 | 42.44 | |||
2 | A' | 590 | 574 | 72.52 | |||
3 | A' | 280 | 272 | 9.45 |
A | B | C |
---|---|---|
1.20590 | 0.24900 | 0.20638 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.264 | -0.769 | 0.000 |
Cl2 | 0.000 | 0.465 | 0.000 |
O3 | 1.422 | -0.123 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7660 | 2.7624 | Cl2 | 1.7660 | 1.5384 | O3 | 2.7624 | 1.5384 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 113.252 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | F | -0.296 | |||
2 | Cl | 0.658 | |||
3 | O | -0.361 |
x | y | z | Total | |
---|---|---|---|---|
-0.569 | 1.975 | 0.000 | 2.056 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.275 | 0.416 | 0.000 |
y | 0.416 | 2.122 | 0.000 |
z | 0.000 | 0.000 | 1.113 |
<r2> | 53.731 |
---|---|
(<r2>)1/2 | 7.330 |