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

using model chemistry: M06-2X/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 M06-2X/6-31G
 hartrees
Energy at 0K-138.971936
Energy at 298.15K-138.973140
HF Energy-138.971936
Nuclear repulsion energy31.467554
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 M06-2X/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' 3214 3214 4.88      
2 A' 1507 1507 4.21      
3 A' 1165 1165 87.15      
4 A' 509 509 53.79      
5 A" 3385 3385 13.00      
6 A" 1164 1164 7.55      

Unscaled Zero Point Vibrational Energy (zpe) 5472.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5472.1 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 M06-2X/6-31G
ABC
8.82228 0.97671 0.88524

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.024 0.677 0.000
F2 0.024 -0.702 0.000
H3 -0.179 1.131 0.957
H4 -0.179 1.131 -0.957

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.37901.07891.0789
F21.37902.07812.0781
H31.07892.07811.9146
H41.07892.07811.9146

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 114.897 F2 C1 H4 114.897
H3 C1 H4 125.065
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.015      
2 F -0.331      
3 H 0.158      
4 H 0.158      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.395 1.810 0.000 1.853
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.114 -0.401 0.000
y -0.401 -11.340 0.000
z 0.000 0.000 -10.342
Traceless
 xyz
x -1.274 -0.401 0.000
y -0.401 -0.112 0.000
z 0.000 0.000 1.385
Polar
3z2-r22.771
x2-y2-0.775
xy-0.401
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.832 -0.100 0.000
y -0.100 1.854 0.000
z 0.000 0.000 1.612


<r2> (average value of r2) Å2
<r2> 18.686
(<r2>)1/2 4.323