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All results from a given calculation for CH2F (fluoromethyl radical)

using model chemistry: CCD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-138.693467
Energy at 298.15K-138.694797
HF Energy-138.401483
Nuclear repulsion energy31.951596
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/6-31G*
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' 3186 3015 12.48      
2 A' 1528 1447 10.67      
3 A' 1213 1148 102.10      
4 A' 715 677 27.35      
5 A" 3333 3155 20.63      
6 A" 1203 1139 7.92      

Unscaled Zero Point Vibrational Energy (zpe) 5589.3 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 5290.3 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/6-31G*
ABC
8.72342 1.01514 0.92021

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.662 0.000
F2 0.031 -0.688 0.000
H3 -0.236 1.110 0.951
H4 -0.236 1.110 -0.951

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34941.08481.0848
F21.34942.05142.0514
H31.08482.05141.9019
H41.08482.05141.9019

picture of fluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 H3 114.422 F2 C1 H4 114.422
H3 C1 H4 122.467
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability