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

using model chemistry: HF/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 HF/3-21G*
 hartrees
Energy at 0K-137.652636
Energy at 298.15K-137.653959
HF Energy-137.652636
Nuclear repulsion energy31.738534
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 HF/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' 3312 2990 7.38      
2 A' 1629 1470 11.16      
3 A' 1227 1108 77.15      
4 A' 676 611 28.87      
5 A" 3462 3125 23.39      
6 A" 1248 1126 10.07      

Unscaled Zero Point Vibrational Energy (zpe) 5777.3 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 5214.6 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 HF/3-21G*
ABC
9.08010 0.99019 0.90108

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.670 0.000
F2 0.028 -0.697 0.000
H3 -0.209 1.126 0.937
H4 -0.209 1.126 -0.937

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.36721.06891.0689
F21.36722.06392.0639
H31.06892.06391.8742
H41.06892.06391.8742

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 115.266 F2 C1 H4 115.266
H3 C1 H4 122.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.008      
2 F -0.385      
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
  -0.405 1.956 0.000 1.998
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.898 -0.405 0.000
y -0.405 -11.312 0.000
z 0.000 0.000 -10.383
Traceless
 xyz
x -1.050 -0.405 0.000
y -0.405 -0.171 0.000
z 0.000 0.000 1.221
Polar
3z2-r22.443
x2-y2-0.586
xy-0.405
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.659 -0.133 0.000
y -0.133 1.562 0.000
z 0.000 0.000 1.506


<r2> (average value of r2) Å2
<r2> 18.455
(<r2>)1/2 4.296