All results from a given calculation for C2H2F2 (Ethene, 1,2-difluoro-, (E)-)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2H |
1Ag |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -276.337495 |
Energy at 298.15K | |
HF Energy | -275.724356 |
Nuclear repulsion energy | 110.796705 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.333 |
0.575 |
0.000 |
C2 |
0.333 |
-0.575 |
0.000 |
F3 |
0.333 |
1.746 |
0.000 |
F4 |
-0.333 |
-1.746 |
0.000 |
H5 |
-1.408 |
0.663 |
0.000 |
H6 |
1.408 |
-0.663 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
C1 | | 1.3291 | 1.3467 | 2.3207 | 1.0784 | 2.1362 |
C2 | 1.3291 | | 2.3207 | 1.3467 | 2.1362 | 1.0784 | F3 | 1.3467 | 2.3207 | | 3.5542 | 2.0498 | 2.6377 | F4 | 2.3207 | 1.3467 | 3.5542 | | 2.6377 | 2.0498 | H5 | 1.0784 | 2.1362 | 2.0498 | 2.6377 | | 3.1123 | H6 | 2.1362 | 1.0784 | 2.6377 | 2.0498 | 3.1123 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
120.293 |
|
C1 |
C2 |
H6 |
124.757 |
C2 |
C1 |
F3 |
120.293 |
|
C2 |
C1 |
H5 |
124.757 |
F3 |
C1 |
H5 |
114.950 |
|
F4 |
C2 |
H6 |
114.950 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability