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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-30.603255
Energy at 298.15K-30.604575
HF Energy-30.415965
Nuclear repulsion energy18.077917
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/CEP-121G
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' 3106 3031 14.76      
2 A' 1458 1423 6.29      
3 A' 1037 1013 107.19      
4 A' 744 726 29.19      
5 A" 3295 3216 17.34      
6 A" 1134 1107 6.56      

Unscaled Zero Point Vibrational Energy (zpe) 5386.9 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 5257.6 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/CEP-121G
ABC
8.43555 0.92258 0.84191

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.033 0.705 0.000
F2 0.033 -0.720 0.000
H3 -0.249 1.126 0.964
H4 -0.249 1.126 -0.964

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.42581.08911.0891
F21.42582.10192.1019
H31.08912.10191.9288
H41.08912.10191.9288

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 112.708 F2 C1 H4 112.708
H3 C1 H4 124.620
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability