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

using model chemistry: wB97X-D/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 wB97X-D/3-21G
 hartrees
Energy at 0K-138.271670
Energy at 298.15K-138.272804
HF Energy-138.271670
Nuclear repulsion energy 
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 wB97X-D/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' 3179 3179 4.77      
2 A' 1550 1550 4.13      
3 A' 1193 1193 61.66      
4 A' 416 416 80.62      
5 A" 3336 3336 19.92      
6 A" 1186 1186 5.16      

Unscaled Zero Point Vibrational Energy (zpe) 5429.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5429.7 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 wB97X-D/3-21G
ABC
8.98927 0.98287 0.88979

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.019 0.669 0.000
F2 0.019 -0.701 0.000
H3 -0.144 1.149 0.954
H4 -0.144 1.149 -0.954

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.37001.08061.0806
F21.37002.08832.0883
H31.08062.08831.9082
H41.08062.08831.9082

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 116.399 F2 C1 H4 116.399
H3 C1 H4 123.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.140      
2 F -0.271      
3 H 0.206      
4 H 0.206      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.344 1.455 0.000 1.496
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.069 -0.359 0.000
y -0.359 -11.013 0.000
z 0.000 0.000 -10.229
Traceless
 xyz
x -1.448 -0.359 0.000
y -0.359 0.136 0.000
z 0.000 0.000 1.312
Polar
3z2-r22.624
x2-y2-1.056
xy-0.359
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.693 -0.082 0.000
y -0.082 1.780 0.000
z 0.000 0.000 1.558


<r2> (average value of r2) Å2
<r2> 18.553
(<r2>)1/2 4.307