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

using model chemistry: BLYP/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 BLYP/6-31G*
 hartrees
Energy at 0K-139.032095
Energy at 298.15K-139.033327
HF Energy-139.032095
Nuclear repulsion energy31.755387
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 BLYP/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' 3061 3036 14.38      
2 A' 1466 1454 7.41      
3 A' 1155 1145 85.97      
4 A' 559 555 40.27      
5 A" 3204 3178 30.71      
6 A" 1149 1140 6.86      

Unscaled Zero Point Vibrational Energy (zpe) 5296.7 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 5253.8 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 BLYP/6-31G*
ABC
8.64733 1.00318 0.90754

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.031 0.729 0.000
F2 -0.031 -0.712 0.000
H3 0.234 1.019 0.999
H4 0.234 1.019 -0.999

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.44081.07351.0735
F21.44082.01612.0161
H31.07352.01611.9978
H41.07352.01611.9978

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 105.690 F2 C1 H4 105.690
H3 C1 H4 137.039
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.050      
2 F -0.212      
3 H 0.131      
4 H 0.131      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.399 1.052 0.000 1.125
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.038 0.430 0.000
y 0.430 -11.094 0.000
z 0.000 0.000 -10.489
Traceless
 xyz
x -1.246 0.430 0.000
y 0.430 0.169 0.000
z 0.000 0.000 1.077
Polar
3z2-r22.154
x2-y2-0.944
xy0.430
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.050 -0.128 0.000
y -0.128 2.011 0.000
z 0.000 0.000 1.881


<r2> (average value of r2) Å2
<r2> 18.441
(<r2>)1/2 4.294