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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -1056.903263 |
Energy at 298.15K | |
HF Energy | -1056.300626 |
Nuclear repulsion energy | 199.291221 |
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' | 1185 | 1185 | ||||
2 | A' | 649 | 649 | ||||
3 | A' | 481 | 481 | ||||
4 | A' | 292 | 292 | ||||
5 | A" | 943 | 943 | ||||
6 | A" | 392 | 392 |
A | B | C |
---|---|---|
0.24841 | 0.10965 | 0.07710 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.162 | 0.438 | 0.000 |
F2 | -0.718 | 1.434 | 0.000 |
Cl3 | 0.162 | -0.457 | 1.476 |
Cl4 | 0.162 | -0.457 | -1.476 |
C1 | F2 | Cl3 | Cl4 | |
---|---|---|---|---|
C1 | 1.3285 | 1.7255 | 1.7255 | F2 | 1.3285 | 2.5542 | 2.5542 | Cl3 | 1.7255 | 2.5542 | 2.9511 | Cl4 | 1.7255 | 2.5542 | 2.9511 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 112.868 | F2 | C1 | Cl4 | 112.868 | |
Cl3 | C1 | Cl4 | 117.545 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.306 | |||
2 | F | -0.195 | |||
3 | Cl | -0.055 | |||
4 | Cl | -0.055 |
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> | 128.763 |
---|---|
(<r2>)1/2 | 11.347 |