All results from a given calculation for CF3CF2Cl (pentafluorochloroethane)
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 | -1033.645123 |
Energy at 298.15K | |
HF Energy | -1032.405156 |
Nuclear repulsion energy | 535.158976 |
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 |
0.093 |
-0.632 |
0.000 |
C2 |
-0.626 |
0.732 |
0.000 |
Cl3 |
1.841 |
-0.432 |
0.000 |
F4 |
-0.295 |
-1.304 |
1.092 |
F5 |
-0.295 |
-1.304 |
-1.092 |
F6 |
-1.941 |
0.510 |
0.000 |
F7 |
-0.295 |
1.424 |
1.088 |
F8 |
-0.295 |
1.424 |
-1.088 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
C1 | | 1.5412 | 1.7593 | 1.3394 | 1.3394 | 2.3322 | 2.3583 | 2.3583 |
C2 | 1.5412 | | 2.7275 | 2.3331 | 2.3331 | 1.3336 | 1.3316 | 1.3316 | Cl3 | 1.7593 | 2.7275 | | 2.5525 | 2.5525 | 3.8973 | 3.0322 | 3.0322 | F4 | 1.3394 | 2.3331 | 2.5525 | | 2.1834 | 2.6809 | 2.7276 | 3.4918 | F5 | 1.3394 | 2.3331 | 2.5525 | 2.1834 | | 2.6809 | 3.4918 | 2.7276 | F6 | 2.3322 | 1.3336 | 3.8973 | 2.6809 | 2.6809 | | 2.1743 | 2.1743 | F7 | 2.3583 | 1.3316 | 3.0322 | 2.7276 | 3.4918 | 2.1743 | | 2.1768 | F8 | 2.3583 | 1.3316 | 3.0322 | 3.4918 | 2.7276 | 2.1743 | 2.1768 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
108.220 |
|
C1 |
C2 |
F7 |
110.136 |
C1 |
C2 |
F8 |
110.136 |
|
C2 |
C1 |
Cl3 |
111.286 |
C2 |
C1 |
F4 |
107.969 |
|
C2 |
C1 |
F5 |
107.969 |
Cl3 |
C1 |
F4 |
110.182 |
|
Cl3 |
C1 |
F5 |
110.182 |
F4 |
C1 |
F5 |
109.181 |
|
F6 |
C2 |
F7 |
109.337 |
F6 |
C2 |
F8 |
109.337 |
|
F7 |
C2 |
F8 |
109.648 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability