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

using model chemistry: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-138.713446
Energy at 298.15K-138.714795
HF Energy-138.405855
Nuclear repulsion energy32.096802
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 MP3=FULL/6-31G**
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' 3246 3246 13.60      
2 A' 1555 1555 12.55      
3 A' 1228 1228 102.24      
4 A' 746 746 22.57      
5 A" 3399 3399 20.85      
6 A" 1221 1221 9.25      

Unscaled Zero Point Vibrational Energy (zpe) 5698.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5698.0 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 MP3=FULL/6-31G**
ABC
8.86143 1.02258 0.92816

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.032 0.659 0.000
F2 0.032 -0.685 0.000
H3 -0.239 1.105 0.942
H4 -0.239 1.105 -0.942

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34451.07711.0771
F21.34452.04132.0413
H31.07712.04131.8846
H41.07712.04131.8846

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 114.461 F2 C1 H4 114.461
H3 C1 H4 122.052
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability