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 | -1058.404941 |
Energy at 298.15K | |
HF Energy | -1058.404941 |
Nuclear repulsion energy | 200.125647 |
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' | 1203 | 1153 | 275.65 | 0.79 | 0.47 | 0.64 |
2 | A' | 615 | 589 | 14.25 | 15.02 | 0.09 | 0.17 |
3 | A' | 466 | 446 | 1.05 | 2.34 | 0.72 | 0.84 |
4 | A' | 289 | 277 | 0.00 | 5.89 | 0.65 | 0.78 |
5 | A" | 925 | 887 | 357.12 | 2.11 | 0.75 | 0.86 |
6 | A" | 389 | 373 | 0.26 | 3.29 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.25118 | 0.11033 | 0.07767 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.159 | 0.435 | 0.000 |
F2 | -0.707 | 1.429 | 0.000 |
Cl3 | 0.159 | -0.455 | 1.471 |
Cl4 | 0.159 | -0.455 | -1.471 |
C1 | F2 | Cl3 | Cl4 | |
---|---|---|---|---|
C1 | 1.3188 | 1.7192 | 1.7192 | F2 | 1.3188 | 2.5425 | 2.5425 | Cl3 | 1.7192 | 2.5425 | 2.9423 | Cl4 | 1.7192 | 2.5425 | 2.9423 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 112.965 | F2 | C1 | Cl4 | 112.965 | |
Cl3 | C1 | Cl4 | 117.676 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.078 | |||
2 | F | -0.144 | |||
3 | Cl | 0.033 | |||
4 | Cl | 0.033 |
x | y | z | Total | |
---|---|---|---|---|
0.078 | -0.366 | 0.000 | 0.375 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 2.496 | -0.331 | 0.000 |
y | -0.331 | 3.946 | 0.000 |
z | 0.000 | 0.000 | 6.851 |
<r2> | 127.787 |
---|---|
(<r2>)1/2 | 11.304 |