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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-138.859052
Energy at 298.15K-138.860359
HF Energy-138.461325
Nuclear repulsion energy32.232777
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/cc-pVTZ
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' 3199 3037 13.11      
2 A' 1511 1435 5.88      
3 A' 1210 1149 114.53      
4 A' 653 620 36.77      
5 A" 3361 3191 7.91      
6 A" 1202 1141 7.60      

Unscaled Zero Point Vibrational Energy (zpe) 5567.6 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 5286.4 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/cc-pVTZ
ABC
8.87066 1.03421 0.93559

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.029 0.655 0.000
F2 0.029 -0.682 0.000
H3 -0.215 1.104 0.947
H4 -0.215 1.104 -0.947

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33691.07621.0762
F21.33692.03602.0360
H31.07622.03601.8948
H41.07622.03601.8948

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 114.639 F2 C1 H4 114.639
H3 C1 H4 123.356
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability