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 | -1057.085987 |
Energy at 298.15K | |
HF Energy | -1056.322471 |
Nuclear repulsion energy | 200.728369 |
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' | 1186 | 1186 | ||||
2 | A' | 630 | 630 | ||||
3 | A' | 475 | 475 | ||||
4 | A' | 290 | 290 | ||||
5 | A" | 953 | 953 | ||||
6 | A" | 389 | 389 |
A | B | C |
---|---|---|
0.24903 | 0.11202 | 0.07825 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.157 | 0.428 | 0.000 |
F2 | -0.699 | 1.443 | 0.000 |
Cl3 | 0.157 | -0.458 | 1.460 |
Cl4 | 0.157 | -0.458 | -1.460 |
C1 | F2 | Cl3 | Cl4 | |
---|---|---|---|---|
C1 | 1.3275 | 1.7078 | 1.7078 | F2 | 1.3275 | 2.5449 | 2.5449 | Cl3 | 1.7078 | 2.5449 | 2.9204 | Cl4 | 1.7078 | 2.5449 | 2.9204 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 113.356 | F2 | C1 | Cl4 | 113.356 | |
Cl3 | C1 | Cl4 | 117.518 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.273 | |||
2 | F | -0.212 | |||
3 | Cl | -0.031 | |||
4 | Cl | -0.031 |
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> | 126.921 |
---|---|
(<r2>)1/2 | 11.266 |