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

using model chemistry: CCD/3-21G

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/3-21G
 hartrees
Energy at 0K-137.855170
Energy at 298.15K-137.856433
HF Energy-137.652009
Nuclear repulsion energy31.340666
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/3-21G
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' 3151 3063 6.72      
2 A' 1561 1518 8.74      
3 A' 1173 1141 54.32      
4 A' 587 570 36.65      
5 A" 3292 3201 24.88      
6 A" 1187 1154 6.87      

Unscaled Zero Point Vibrational Energy (zpe) 5475.3 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 5323.7 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/3-21G
ABC
8.91310 0.96524 0.87765

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.026 0.676 0.000
F2 0.026 -0.707 0.000
H3 -0.194 1.151 0.949
H4 -0.194 1.151 -0.949

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.38281.08421.0842
F21.38282.09792.0979
H31.08422.09791.8990
H41.08422.09791.8990

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 115.978 F2 C1 H4 115.978
H3 C1 H4 122.264
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability