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

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-138.897660
Energy at 298.15K-138.898936
HF Energy-138.461406
Nuclear repulsion energy32.432397
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 MP3=FULL/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' 3225 3007 11.41      
2 A' 1529 1426 7.06      
3 A' 1244 1161 115.92      
4 A' 588 548 41.38      
5 A" 3361 3134 7.32      
6 A" 1215 1133 8.68      

Unscaled Zero Point Vibrational Energy (zpe) 5580.4 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 5204.3 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 MP3=FULL/cc-pVTZ
ABC
8.99214 1.04788 0.94626

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.026 0.649 0.000
F2 0.026 -0.678 0.000
H3 -0.193 1.104 0.945
H4 -0.193 1.104 -0.945

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.32711.07171.0717
F21.32712.02902.0290
H31.07172.02901.8906
H41.07172.02901.8906

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 115.112 F2 C1 H4 115.112
H3 C1 H4 123.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability