All results from a given calculation for CH2F (fluoromethyl radical)
using model chemistry: QCISD(TQ)=FULL/cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
2A |
Energy calculated at QCISD(TQ)=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -138.914958 |
Energy at 298.15K | |
HF Energy | -138.461237 |
Nuclear repulsion energy | 32.266441 |
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(TQ)=FULL/cc-pVTZ
Geometric Data calculated at QCISD(TQ)=FULL/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.026 |
0.653 |
0.000 |
F2 |
0.026 |
-0.682 |
0.000 |
H3 |
-0.192 |
1.108 |
0.949 |
H4 |
-0.192 |
1.108 |
-0.949 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
H3 |
H4 |
C1 | | 1.3350 | 1.0748 | 1.0748 |
F2 | 1.3350 | | 2.0374 | 2.0374 | H3 | 1.0748 | 2.0374 | | 1.8988 | H4 | 1.0748 | 2.0374 | 1.8988 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
H3 |
115.013 |
|
F2 |
C1 |
H4 |
115.013 |
H3 |
C1 |
H4 |
124.095 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability