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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-138.932131
Energy at 298.15K-138.933400
HF Energy-138.468974
Nuclear repulsion energy32.181809
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(T)=FULL/Def2TZVPP
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' 3156 3156        
2 A' 1497 1497        
3 A' 1195 1195        
4 A' 595 595        
5 A" 3307 3307        
6 A" 1190 1190        

Unscaled Zero Point Vibrational Energy (zpe) 5469.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5469.9 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(T)=FULL/Def2TZVPP
ABC
8.85106 1.03121 0.93187

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.656 0.000
F2 0.027 -0.683 0.000
H3 -0.203 1.106 0.951
H4 -0.203 1.106 -0.951

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33921.07711.0771
F21.33922.03942.0394
H31.07712.03941.9023
H41.07712.03941.9023

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 114.701 F2 C1 H4 114.701
H3 C1 H4 124.040
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability