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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-30.576184
Energy at 298.15K-30.577494
HF Energy-30.412967
Nuclear repulsion energy18.014873
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 MP2/CEP-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' 3174 3067 26.05      
2 A' 1450 1401 5.93      
3 A' 1033 998 103.75      
4 A' 741 716 40.56      
5 A" 3358 3245 37.78      
6 A" 1128 1090 7.70      

Unscaled Zero Point Vibrational Energy (zpe) 5441.6 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 5258.2 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 MP2/CEP-31G
ABC
8.32017 0.91817 0.83743

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.034 0.707 0.000
F2 0.034 -0.722 0.000
H3 -0.253 1.129 0.970
H4 -0.253 1.129 -0.970

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.42881.09651.0965
F21.42882.10982.1098
H31.09652.10981.9409
H41.09652.10981.9409

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 112.665 F2 C1 H4 112.665
H3 C1 H4 124.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability