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

using model chemistry: B97D3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at B97D3/6-31+G**
 hartrees
Energy at 0K-139.008786
Energy at 298.15K-139.010026
HF Energy-139.008786
Nuclear repulsion energy31.771605
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 B97D3/6-31+G**
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' 3086 3033 15.29      
2 A' 1435 1410 5.35      
3 A' 1130 1110 124.18      
4 A' 572 562 49.88      
5 A" 3245 3189 14.80      
6 A" 1147 1127 6.46      

Unscaled Zero Point Vibrational Energy (zpe) 5306.8 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 5215.5 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 B97D3/6-31+G**
ABC
8.59550 1.00520 0.90877

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.029 0.667 0.000
F2 -0.029 -0.692 0.000
H3 0.214 1.112 0.963
H4 0.214 1.112 -0.963

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.35831.08861.0886
F21.35832.05892.0589
H31.08862.05891.9266
H41.08862.05891.9266

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 114.131 F2 C1 H4 114.131
H3 C1 H4 124.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.078      
2 F -0.225      
3 H 0.152      
4 H 0.152      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.462 1.377 0.000 1.452
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.655 0.505 0.000
y 0.505 -11.672 0.000
z 0.000 0.000 -10.660
Traceless
 xyz
x -1.489 0.505 0.000
y 0.505 -0.015 0.000
z 0.000 0.000 1.504
Polar
3z2-r23.008
x2-y2-0.983
xy0.505
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.810 0.068 0.000
y 0.068 2.350 0.000
z 0.000 0.000 2.009


<r2> (average value of r2) Å2
<r2> 18.688
(<r2>)1/2 4.323