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All results from a given calculation for CHF2 (difluoromethyl radical)

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-237.746272
Energy at 298.15K-237.747531
HF Energy-237.276895
Nuclear repulsion energy69.742180
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 CCD/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3245 3058 20.20      
2 A' 1191 1122 103.98      
3 A' 1068 1006 9.91      
4 A' 544 512 6.23      
5 A" 1382 1303 82.11      
6 A" 1218 1148 244.09      

Unscaled Zero Point Vibrational Energy (zpe) 4323.8 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 4074.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/6-31+G**
ABC
2.21104 0.36167 0.31568

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.516 0.000
H2 -0.731 1.288 0.000
F3 0.030 -0.243 1.103
F4 0.030 -0.243 -1.103

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08461.33861.3386
H21.08462.03492.0349
F31.33862.03492.2052
F41.33862.03492.2052

picture of difluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 113.820 H2 C1 F4 113.820
F3 C1 F4 110.918
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability