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

using model chemistry: MP2=FULL/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=FULL/6-31G**
 hartrees
Energy at 0K-138.702537
Energy at 298.15K-138.703892
HF Energy-138.405770
Nuclear repulsion energy32.032153
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=FULL/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' 3244 3032 14.72      
2 A' 1554 1452 11.53      
3 A' 1214 1135 101.06      
4 A' 765 715 22.87      
5 A" 3403 3179 20.34      
6 A" 1219 1139 8.10      

Unscaled Zero Point Vibrational Energy (zpe) 5699.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5325.8 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=FULL/6-31G**
ABC
8.84646 1.01758 0.92434

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.032 0.662 0.000
F2 0.032 -0.687 0.000
H3 -0.244 1.105 0.942
H4 -0.244 1.105 -0.942

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34821.07721.0772
F21.34822.04332.0433
H31.07722.04331.8839
H41.07722.04331.8839

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 114.331 F2 C1 H4 114.331
H3 C1 H4 121.947
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability