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

using model chemistry: MP4/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at MP4/cc-pVDZ
 hartrees
Energy at 0K-138.742931
Energy at 298.15K-138.744252
HF Energy-138.412273
Nuclear repulsion energy31.888808
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 MP4/cc-pVDZ
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' 3152 3047        
2 A' 1484 1435        
3 A' 1189 1149        
4 A' 693 670        
5 A" 3305 3196        
6 A" 1178 1139        

Unscaled Zero Point Vibrational Energy (zpe) 5500.2 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 5318.2 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 MP4/cc-pVDZ
ABC
8.57055 1.01473 0.91819

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.032 0.660 0.000
F2 0.032 -0.688 0.000
H3 -0.237 1.117 0.960
H4 -0.237 1.117 -0.960

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34781.09631.0963
F21.34782.06172.0617
H31.09632.06171.9196
H41.09632.06171.9196

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 114.637 F2 C1 H4 114.637
H3 C1 H4 122.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability