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

using model chemistry: MP4=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at MP4=FULL/Def2TZVPP
 hartrees
Energy at 0K-138.932419
Energy at 298.15K-138.933698
HF Energy-138.468965
Nuclear repulsion energy32.159886
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 MP4=FULL/Def2TZVPP
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' 3167 3167        
2 A' 1499 1499        
3 A' 1188 1188        
4 A' 612 612        
5 A" 3322 3322        
6 A" 1191 1191        

Unscaled Zero Point Vibrational Energy (zpe) 5489.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5489.1 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 MP4=FULL/Def2TZVPP
ABC
8.85457 1.02915 0.93057

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.657 0.000
F2 0.028 -0.684 0.000
H3 -0.207 1.106 0.950
H4 -0.207 1.106 -0.950

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34091.07641.0764
F21.34092.03942.0394
H31.07642.03941.9002
H41.07642.03941.9002

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 114.619 F2 C1 H4 114.619
H3 C1 H4 123.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability