All results from a given calculation for C2F2 (difluoroacetylene)
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 |
D*H |
1Σg |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -275.041265 |
Energy at 298.15K | |
HF Energy | -274.456316 |
Nuclear repulsion energy | 94.291625 |
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 D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.595 |
C2 |
0.000 |
0.000 |
-0.595 |
F3 |
0.000 |
0.000 |
1.892 |
F4 |
0.000 |
0.000 |
-1.892 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
C1 | | 1.1902 | 1.2971 | 2.4873 |
C2 | 1.1902 | | 2.4873 | 1.2971 | F3 | 1.2971 | 2.4873 | | 3.7844 | F4 | 2.4873 | 1.2971 | 3.7844 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
180.000 |
|
C2 |
C1 |
F3 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability