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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-138.679291
Energy at 298.15K-138.680644
HF Energy-138.401576
Nuclear repulsion energy31.941356
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 MP2/6-31G*
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' 3220 3036 13.50      
2 A' 1545 1457 9.87      
3 A' 1206 1137 102.51      
4 A' 771 727 25.77      
5 A" 3374 3182 19.81      
6 A" 1213 1144 7.23      

Unscaled Zero Point Vibrational Energy (zpe) 5663.6 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 5340.8 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 MP2/6-31G*
ABC
8.75174 1.01286 0.91975

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.032 0.722 0.000
F2 -0.032 -0.706 0.000
H3 0.239 1.011 0.989
H4 0.239 1.011 -0.989

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.42851.06501.0650
F21.42851.99981.9998
H31.06501.99981.9774
H41.06501.99981.9774

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 105.719 F2 C1 H4 105.719
H3 C1 H4 136.367
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability