All results from a given calculation for CF3Cl (Methane, chlorotrifluoro-)
using model chemistry: QCISD(T)=FULL/cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at QCISD(T)=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -797.298775 |
Energy at 298.15K | |
HF Energy | -795.865844 |
Nuclear repulsion energy | 251.430902 |
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 QCISD(T)=FULL/cc-pVQZ
Geometric Data calculated at QCISD(T)=FULL/cc-pVQZ
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.349 |
Cl2 |
0.000 |
0.000 |
1.404 |
F3 |
0.000 |
1.239 |
-0.807 |
F4 |
1.073 |
-0.620 |
-0.807 |
F5 |
-1.073 |
-0.620 |
-0.807 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
F3 |
F4 |
F5 |
C1 | | 1.7536 | 1.3208 | 1.3208 | 1.3208 |
Cl2 | 1.7536 | | 2.5345 | 2.5345 | 2.5345 | F3 | 1.3208 | 2.5345 | | 2.1462 | 2.1462 | F4 | 1.3208 | 2.5345 | 2.1462 | | 2.1462 | F5 | 1.3208 | 2.5345 | 2.1462 | 2.1462 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
C1 |
F3 |
110.258 |
|
Cl2 |
C1 |
F4 |
110.258 |
Cl2 |
C1 |
F5 |
110.258 |
|
F3 |
C1 |
F4 |
108.673 |
F3 |
C1 |
F5 |
108.673 |
|
F4 |
C1 |
F5 |
108.673 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability