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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-136.591671
Energy at 298.15K-136.593015
HF Energy-136.534578
Nuclear repulsion energy31.597694
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/STO-3G
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' 3395 3018 3.63      
2 A' 1680 1493 11.91      
3 A' 1341 1192 19.06      
4 A' 849 755 6.88      
5 A" 3567 3171 8.78      
6 A" 1238 1101 15.30      

Unscaled Zero Point Vibrational Energy (zpe) 6034.7 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5364.3 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 MP2=FULL/STO-3G
ABC
8.64085 0.98884 0.90238

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.038 0.663 0.000
F2 0.038 -0.696 0.000
H3 -0.285 1.143 0.943
H4 -0.285 1.143 -0.943

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.35931.10611.1061
F21.35932.09172.0917
H31.10612.09171.8859
H41.10612.09171.8859

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 115.703 F2 C1 H4 115.703
H3 C1 H4 116.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability