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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G**
 hartrees
Energy at 0K-138.944766
Energy at 298.15K 
HF Energy-138.847868
Nuclear repulsion energy32.064252
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 B2PLYP=FULLultrafine/6-31G**
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' 3185 3185 13.35      
2 A' 1525 1525 9.33      
3 A' 1209 1209 97.77      
4 A' 656 656 32.04      
5 A" 3339 3339 21.12      
6 A" 1199 1199 8.16      

Unscaled Zero Point Vibrational Energy (zpe) 5555.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5555.6 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 B2PLYP=FULLultrafine/6-31G**
ABC
8.81913 1.02213 0.92572

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.658 0.000
F2 0.030 -0.686 0.000
H3 -0.222 1.111 0.949
H4 -0.222 1.111 -0.949

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34431.08071.0807
F21.34432.04722.0472
H31.08072.04721.8976
H41.08072.04721.8976

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 114.738 F2 C1 H4 114.738
H3 C1 H4 122.791
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability