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 | -1056.881471 |
Energy at 298.15K | |
HF Energy | -1056.282268 |
Nuclear repulsion energy | 199.893182 |
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' | 1197 | 1197 | ||||
2 | A' | 648 | 648 | ||||
3 | A' | 478 | 478 | ||||
4 | A' | 300 | 300 | ||||
5 | A" | 957 | 957 | ||||
6 | A" | 396 | 396 |
A | B | C |
---|---|---|
0.24916 | 0.11049 | 0.07755 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.159 | 0.433 | 0.000 |
F2 | -0.709 | 1.436 | 0.000 |
Cl3 | 0.159 | -0.457 | 1.470 |
Cl4 | 0.159 | -0.457 | -1.470 |
C1 | F2 | Cl3 | Cl4 | |
---|---|---|---|---|
C1 | 1.3270 | 1.7183 | 1.7183 | F2 | 1.3270 | 2.5493 | 2.5493 | Cl3 | 1.7183 | 2.5493 | 2.9402 | Cl4 | 1.7183 | 2.5493 | 2.9402 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 113.048 | F2 | C1 | Cl4 | 113.048 | |
Cl3 | C1 | Cl4 | 117.646 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.267 | |||
2 | F | -0.244 | |||
3 | Cl | -0.012 | |||
4 | Cl | -0.012 |
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> | 128.351 |
---|---|
(<r2>)1/2 | 11.329 |