All results from a given calculation for CHFCl2 (fluorodichloromethane)
using model chemistry: MP2/cc-pV(T+d)Z
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
1A' |
Energy calculated at MP2/cc-pV(T+d)Z
| | hartrees |
| Energy at 0K | -1057.761090 |
| Energy at 298.15K | |
| Nuclear repulsion energy | 211.879402 |
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 MP2/cc-pV(T+d)Z
Geometric Data calculated at MP2/cc-pV(T+d)Z
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.178 |
0.519 |
0.000 |
| H2 |
-1.073 |
1.128 |
0.000 |
| F3 |
0.908 |
1.314 |
0.000 |
| Cl4 |
-0.178 |
-0.473 |
1.452 |
| Cl5 |
-0.178 |
-0.473 |
-1.452 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Cl4 |
Cl5 |
| C1 | | 1.0830 | 1.3460 | 1.7586 | 1.7586 |
H2 | 1.0830 | | 1.9900 | 2.3395 | 2.3395 | F3 | 1.3460 | 1.9900 | | 2.5460 | 2.5460 | Cl4 | 1.7586 | 2.3395 | 2.5460 | | 2.9049 | Cl5 | 1.7586 | 2.3395 | 2.5460 | 2.9049 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| H2 |
C1 |
F3 |
109.544 |
|
H2 |
C1 |
Cl4 |
108.485 |
| H2 |
C1 |
Cl5 |
108.485 |
|
F3 |
C1 |
Cl4 |
109.468 |
| F3 |
C1 |
Cl5 |
109.468 |
|
Cl4 |
C1 |
Cl5 |
111.363 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability