All results from a given calculation for CHFCHClz ((Z)-1-Chloro-2-fluoroethene)
using model chemistry: CCSD=FULL/6-311+G(3df,2p)
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
1A' |
Energy calculated at CCSD=FULL/6-311+G(3df,2p)
| | hartrees |
| Energy at 0K | -636.820602 |
| Energy at 298.15K | |
| HF Energy | -635.876501 |
| Nuclear repulsion energy | 145.929302 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD=FULL/6-311+G(3df,2p)
Geometric Data calculated at CCSD=FULL/6-311+G(3df,2p)
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.859 |
0.000 |
| C2 |
1.245 |
0.414 |
0.000 |
| Cl3 |
-1.374 |
-0.161 |
0.000 |
| F4 |
1.552 |
-0.876 |
0.000 |
| H5 |
-0.191 |
1.918 |
0.000 |
| H6 |
2.104 |
1.066 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
| C1 | | 1.3224 | 1.7110 | 2.3277 | 1.0767 | 2.1146 |
C2 | 1.3224 | | 2.6817 | 1.3257 | 2.0800 | 1.0787 | Cl3 | 1.7110 | 2.6817 | | 3.0123 | 2.3924 | 3.6885 | F4 | 2.3277 | 1.3257 | 3.0123 | | 3.2934 | 2.0190 | H5 | 1.0767 | 2.0800 | 2.3924 | 3.2934 | | 2.4484 | H6 | 2.1146 | 1.0787 | 3.6885 | 2.0190 | 2.4484 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
F4 |
123.045 |
|
C1 |
C2 |
H6 |
123.134 |
| C2 |
C1 |
Cl3 |
123.764 |
|
C2 |
C1 |
H5 |
119.866 |
| Cl3 |
C1 |
H5 |
116.370 |
|
F4 |
C2 |
H6 |
113.822 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability