All results from a given calculation for CH2F2 (Methane, difluoro-)
using model chemistry: CCSD=FULL/aug-cc-pCVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CCSD=FULL/aug-cc-pCVTZ
| | hartrees |
| Energy at 0K | -238.869517 |
| Energy at 298.15K | |
| HF Energy | -238.000180 |
| Nuclear repulsion energy | 77.556011 |
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/aug-cc-pCVTZ
Geometric Data calculated at CCSD=FULL/aug-cc-pCVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.502 |
| H2 |
-0.908 |
0.000 |
1.100 |
| H3 |
0.908 |
0.000 |
1.100 |
| F4 |
0.000 |
1.095 |
-0.290 |
| F5 |
0.000 |
-1.095 |
-0.290 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
F4 |
F5 |
| C1 | | 1.0869 | 1.0869 | 1.3517 | 1.3517 |
H2 | 1.0869 | | 1.8157 | 1.9888 | 1.9888 | H3 | 1.0869 | 1.8157 | | 1.9888 | 1.9888 | F4 | 1.3517 | 1.9888 | 1.9888 | | 2.1910 | F5 | 1.3517 | 1.9888 | 1.9888 | 2.1910 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| H2 |
C1 |
H3 |
113.276 |
|
H2 |
C1 |
F4 |
108.794 |
| H2 |
C1 |
F5 |
108.794 |
|
H3 |
C1 |
F4 |
108.794 |
| H3 |
C1 |
F5 |
108.794 |
|
F4 |
C1 |
F5 |
108.277 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability