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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-138.698190
Energy at 298.15K-138.699517
HF Energy-138.401331
Nuclear repulsion energy31.878754
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 QCISD/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' 3171 3020 12.53      
2 A' 1520 1447 9.12      
3 A' 1197 1140 93.77      
4 A' 714 680 28.35      
5 A" 3316 3158 22.75      
6 A" 1197 1139 7.50      

Unscaled Zero Point Vibrational Energy (zpe) 5556.6 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5291.5 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 QCISD/6-31G*
ABC
8.70013 1.00990 0.91586

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.032 0.664 0.000
F2 0.032 -0.689 0.000
H3 -0.238 1.111 0.952
H4 -0.238 1.111 -0.952

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.35331.08561.0856
F21.35332.05442.0544
H31.08562.05441.9035
H41.08562.05441.9035

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 114.330 F2 C1 H4 114.330
H3 C1 H4 122.486
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability