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

using model chemistry: CCSD(T)/6-311G*

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(T)/6-311G*
 hartrees
Energy at 0K-138.781867
Energy at 298.15K-138.783183
HF Energy-138.439322
Nuclear repulsion energy32.039618
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(T)/6-311G*
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' 3122 3006        
2 A' 1495 1439        
3 A' 1188 1144        
4 A' 686 660        
5 A" 3273 3150        
6 A" 1192 1148        

Unscaled Zero Point Vibrational Energy (zpe) 5477.7 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 5272.9 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 CCSD(T)/6-311G*
ABC
8.66253 1.02379 0.92639

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.659 0.000
F2 0.031 -0.685 0.000
H3 -0.233 1.105 0.955
H4 -0.233 1.105 -0.955

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34401.08651.0865
F21.34402.04552.0455
H31.08652.04551.9102
H41.08652.04551.9102

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 114.201 F2 C1 H4 114.201
H3 C1 H4 123.060
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability