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

using model chemistry: B2PLYP=FULL/3-21G*

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=FULL/3-21G*
 hartrees
Energy at 0K-138.155199
Energy at 298.15K-138.156391
HF Energy-138.090013
Nuclear repulsion energy31.476749
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=FULL/3-21G*
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' 3188 3188 6.51      
2 A' 1563 1563 6.31      
3 A' 1179 1179 55.14      
4 A' 486 486 60.05      
5 A" 3341 3341 23.69      
6 A" 1185 1185 5.90      

Unscaled Zero Point Vibrational Energy (zpe) 5471.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5471.3 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=FULL/3-21G*
ABC
9.01903 0.97388 0.88400

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.022 0.673 0.000
F2 0.022 -0.704 0.000
H3 -0.167 1.150 0.949
H4 -0.167 1.150 -0.949

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.37671.07871.0787
F21.37672.09122.0912
H31.07872.09121.8976
H41.07872.09121.8976

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 116.255 F2 C1 H4 116.255
H3 C1 H4 123.180
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability