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

using model chemistry: ROHF/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 ROHF/3-21G
 hartrees
Energy at 0K-137.649841
Energy at 298.15K-137.651230
HF Energy-137.649841
Nuclear repulsion energy31.736314
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 ROHF/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' 3308 3001 9.61      
2 A' 1636 1484 10.40      
3 A' 1227 1113 80.67      
4 A' 842 763 18.92      
5 A" 3454 3132 28.75      
6 A" 1259 1142 9.59      

Unscaled Zero Point Vibrational Energy (zpe) 5862.8 cm-1
Scaled (by 0.907) Zero Point Vibrational Energy (zpe) 5317.6 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 ROHF/3-21G
ABC
9.02469 0.98954 0.90330

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.033 0.672 0.000
F2 0.033 -0.696 0.000
H3 -0.247 1.118 0.931
H4 -0.247 1.118 -0.931

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.36801.06971.0697
F21.36802.05832.0583
H31.06972.05831.8621
H41.06972.05831.8621

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 114.650 F2 C1 H4 114.650
H3 C1 H4 121.004
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.003      
2 F -0.389      
3 H 0.196      
4 H 0.196      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.468 1.953 0.000 2.008
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.856 -0.464 0.000
y -0.464 -11.361 0.000
z 0.000 0.000 -10.429
Traceless
 xyz
x -0.961 -0.464 0.000
y -0.464 -0.218 0.000
z 0.000 0.000 1.179
Polar
3z2-r22.359
x2-y2-0.495
xy-0.464
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 18.447
(<r2>)1/2 4.295