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

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-138.852467
Energy at 298.15K-138.853787
HF Energy-138.462221
Nuclear repulsion energy32.077454
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 CCSD(T)=FULL/TZVP
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' 3159 3020        
2 A' 1504 1437        
3 A' 1185 1133        
4 A' 686 656        
5 A" 3313 3167        
6 A" 1201 1148        

Unscaled Zero Point Vibrational Energy (zpe) 5523.7 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 5280.6 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 CCSD(T)=FULL/TZVP
ABC
8.75719 1.02441 0.92728

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.659 0.000
F2 0.030 -0.685 0.000
H3 -0.226 1.104 0.951
H4 -0.226 1.104 -0.951

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34411.08081.0808
F21.34412.04202.0420
H31.08082.04201.9028
H41.08082.04201.9028

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 114.286 F2 C1 H4 114.286
H3 C1 H4 123.344
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability