All results from a given calculation for CH3CF2Cl (1-Chloro-1,1-Difluoroethane)
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 | -736.621868 |
Energy at 298.15K | |
HF Energy | -735.847729 |
Nuclear repulsion energy | 245.672672 |
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 |
-0.346 |
-0.005 |
0.000 |
C2 |
-0.813 |
1.427 |
0.000 |
Cl3 |
1.434 |
-0.124 |
0.000 |
F4 |
-0.813 |
-0.651 |
1.088 |
F5 |
-0.813 |
-0.651 |
-1.088 |
H6 |
-1.900 |
1.420 |
0.000 |
H7 |
-0.450 |
1.934 |
0.888 |
H8 |
-0.450 |
1.934 |
-0.888 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
F5 |
H6 |
H7 |
H8 |
C1 | | 1.5056 | 1.7842 | 1.3486 | 1.3486 | 2.1078 | 2.1352 | 2.1352 |
C2 | 1.5056 | | 2.7296 | 2.3452 | 2.3452 | 1.0873 | 1.0851 | 1.0851 | Cl3 | 1.7842 | 2.7296 | | 2.5512 | 2.5512 | 3.6737 | 2.9279 | 2.9279 | F4 | 1.3486 | 2.3452 | 2.5512 | | 2.1764 | 2.5793 | 2.6179 | 3.2739 | F5 | 1.3486 | 2.3452 | 2.5512 | 2.1764 | | 2.5793 | 3.2739 | 2.6179 | H6 | 2.1078 | 1.0873 | 3.6737 | 2.5793 | 2.5793 | | 1.7764 | 1.7764 | H7 | 2.1352 | 1.0851 | 2.9279 | 2.6179 | 3.2739 | 1.7764 | | 1.7760 | H8 | 2.1352 | 1.0851 | 2.9279 | 3.2739 | 2.6179 | 1.7764 | 1.7760 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
107.662 |
|
C1 |
C2 |
H7 |
109.946 |
C1 |
C2 |
H8 |
109.946 |
|
C2 |
C1 |
Cl3 |
111.859 |
C2 |
C1 |
F4 |
110.383 |
|
C2 |
C1 |
F5 |
110.383 |
Cl3 |
C1 |
F4 |
108.244 |
|
Cl3 |
C1 |
F5 |
108.244 |
F4 |
C1 |
F5 |
107.592 |
|
H6 |
C2 |
H7 |
109.712 |
H6 |
C2 |
H8 |
109.712 |
|
H7 |
C2 |
H8 |
109.831 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability