All results from a given calculation for C2H2F2 (Ethene, 1,2-difluoro-, (E)-)
using model chemistry: MP2/aug-cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2H |
1Ag |
Energy calculated at MP2/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -276.668724 |
| Energy at 298.15K | |
| HF Energy | -275.836180 |
| Nuclear repulsion energy | 111.047374 |
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 MP2/aug-cc-pVTZ
Geometric Data calculated at MP2/aug-cc-pVTZ
Point Group is C2h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.334 |
0.573 |
0.000 |
| C2 |
0.334 |
-0.573 |
0.000 |
| F3 |
0.334 |
1.738 |
0.000 |
| F4 |
-0.334 |
-1.738 |
0.000 |
| H5 |
-1.408 |
0.665 |
0.000 |
| H6 |
1.408 |
-0.665 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
| C1 | | 1.3263 | 1.3435 | 2.3108 | 1.0781 | 2.1375 |
C2 | 1.3263 | | 2.3108 | 1.3435 | 2.1375 | 1.0781 | F3 | 1.3435 | 2.3108 | | 3.5398 | 2.0467 | 2.6321 | F4 | 2.3108 | 1.3435 | 3.5398 | | 2.6321 | 2.0467 | H5 | 1.0781 | 2.1375 | 2.0467 | 2.6321 | | 3.1151 | H6 | 2.1375 | 1.0781 | 2.6321 | 2.0467 | 3.1151 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
F4 |
119.886 |
|
C1 |
C2 |
H6 |
125.171 |
| C2 |
C1 |
F3 |
119.886 |
|
C2 |
C1 |
H5 |
125.171 |
| F3 |
C1 |
H5 |
114.943 |
|
F4 |
C2 |
H6 |
114.943 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability