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 | -635.183222 |
Energy at 298.15K | -635.183842 |
HF Energy | -635.183222 |
Nuclear repulsion energy | 109.249734 |
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' | 1038 | 1005 | 58.56 | |||
2 | A' | 606 | 587 | 106.60 | |||
3 | A' | 303 | 293 | 8.04 |
A | B | C |
---|---|---|
1.20390 | 0.26788 | 0.21913 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.222 | -0.741 | 0.000 |
Cl2 | 0.000 | 0.464 | 0.000 |
O3 | 1.375 | -0.152 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7161 | 2.6637 | Cl2 | 1.7161 | 1.5066 | O3 | 2.6637 | 1.5066 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 111.320 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | F | -0.255 | |||
2 | Cl | 0.613 | |||
3 | O | -0.358 |
x | y | z | Total | |
---|---|---|---|---|
-0.655 | 1.809 | 0.000 | 1.924 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.426 | 0.306 | 0.000 |
y | 0.306 | 2.570 | 0.000 |
z | 0.000 | 0.000 | 1.674 |
<r2> | 51.466 |
---|---|
(<r2>)1/2 | 7.174 |