All results from a given calculation for CHF2 (difluoromethyl radical)
using model chemistry: CCSD/aug-cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
2A |
Energy calculated at CCSD/aug-cc-pVQZ
| hartrees |
Energy at 0K | -238.087503 |
Energy at 298.15K | |
HF Energy | -237.381833 |
Nuclear repulsion energy | 70.636704 |
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 CCSD/aug-cc-pVQZ
Geometric Data calculated at CCSD/aug-cc-pVQZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.030 |
0.506 |
0.000 |
H2 |
-0.716 |
1.293 |
0.000 |
F3 |
0.030 |
-0.241 |
1.088 |
F4 |
0.030 |
-0.241 |
-1.088 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
F3 |
F4 |
C1 | | 1.0840 | 1.3198 | 1.3198 |
H2 | 1.0840 | | 2.0229 | 2.0229 | F3 | 1.3198 | 2.0229 | | 2.1762 | F4 | 1.3198 | 2.0229 | 2.1762 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
114.248 |
|
H2 |
C1 |
F4 |
114.248 |
F3 |
C1 |
F4 |
111.062 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability