All results from a given calculation for CH2FCl (fluorochloromethane)
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 |
CS |
1A' |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -598.401287 |
Energy at 298.15K | |
HF Energy | -597.939443 |
Nuclear repulsion energy | 101.357711 |
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 Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.804 |
0.000 |
F2 |
1.360 |
0.754 |
0.000 |
Cl3 |
-0.679 |
-0.837 |
0.000 |
H4 |
-0.348 |
1.306 |
0.897 |
H5 |
-0.348 |
1.306 |
-0.897 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Cl3 |
H4 |
H5 |
C1 | | 1.3605 | 1.7753 | 1.0854 | 1.0854 |
F2 | 1.3605 | | 2.5857 | 2.0061 | 2.0061 | Cl3 | 1.7753 | 2.5857 | | 2.3465 | 2.3465 | H4 | 1.0854 | 2.0061 | 2.3465 | | 1.7942 | H5 | 1.0854 | 2.0061 | 2.3465 | 1.7942 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Cl3 |
110.393 |
|
F2 |
C1 |
H4 |
109.690 |
F2 |
C1 |
H5 |
109.690 |
|
Cl3 |
C1 |
H4 |
107.775 |
Cl3 |
C1 |
H5 |
107.775 |
|
H4 |
C1 |
H5 |
111.485 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability