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 | -1056.382933 |
Energy at 298.15K | |
HF Energy | -1056.092604 |
Nuclear repulsion energy | 190.222244 |
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' | 1105 | 1105 | ||||
2 | A' | 565 | 565 | ||||
3 | A' | 424 | 424 | ||||
4 | A' | 262 | 262 | ||||
5 | A" | 830 | 830 | ||||
6 | A" | 348 | 348 |
A | B | C |
---|---|---|
0.22761 | 0.09962 | 0.07029 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.173 | 0.467 | 0.000 |
F2 | -0.769 | 1.486 | 0.000 |
Cl3 | 0.173 | -0.476 | 1.548 |
Cl4 | 0.173 | -0.476 | -1.548 |
C1 | F2 | Cl3 | Cl4 | |
---|---|---|---|---|
C1 | 1.3870 | 1.8123 | 1.8123 | F2 | 1.3870 | 2.6700 | 2.6700 | Cl3 | 1.8123 | 2.6700 | 3.0951 | Cl4 | 1.8123 | 2.6700 | 3.0951 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 112.459 | F2 | C1 | Cl4 | 112.459 | |
Cl3 | C1 | Cl4 | 117.275 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.139 | |||
2 | F | -0.362 | |||
3 | Cl | 0.112 | |||
4 | Cl | 0.112 |
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> | 139.902 |
---|---|
(<r2>)1/2 | 11.828 |