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

using model chemistry: MP2=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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-138.886716
Energy at 298.15K-138.888011
HF Energy-138.461385
Nuclear repulsion energy32.320244
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/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3226 3063 12.53      
2 A' 1522 1445 5.60      
3 A' 1218 1157 114.27      
4 A' 626 594 39.71      
5 A" 3370 3200 6.96      
6 A" 1210 1148 7.56      

Unscaled Zero Point Vibrational Energy (zpe) 5586.2 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5303.5 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/cc-pVTZ
ABC
8.96051 1.03914 0.93974

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.653 0.000
F2 0.027 -0.681 0.000
H3 -0.205 1.103 0.945
H4 -0.205 1.103 -0.945

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33371.07171.0717
F21.33372.03142.0314
H31.07172.03141.8893
H41.07172.03141.8893

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 114.809 F2 C1 H4 114.809
H3 C1 H4 123.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability