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

using model chemistry: CISD/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 CISD/cc-pVTZ
 hartrees
Energy at 0K-138.847117
Energy at 298.15K-138.848429
HF Energy-138.461482
Nuclear repulsion energy32.384624
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 CISD/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' 3224 2997 12.49      
2 A' 1533 1425 7.16      
3 A' 1241 1154 119.73      
4 A' 653 607 35.98      
5 A" 3378 3140 9.38      
6 A" 1220 1134 8.96      

Unscaled Zero Point Vibrational Energy (zpe) 5623.6 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 5228.8 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 CISD/cc-pVTZ
ABC
8.92484 1.04500 0.94475

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.651 0.000
F2 0.028 -0.678 0.000
H3 -0.212 1.101 0.945
H4 -0.212 1.101 -0.945

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.32931.07391.0739
F21.32932.02882.0288
H31.07392.02881.8901
H41.07392.02881.8901

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 114.760 F2 C1 H4 114.760
H3 C1 H4 123.300
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability