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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-139.035353
Energy at 298.15K-139.036580
HF Energy-139.035353
Nuclear repulsion energy31.753080
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' 3050 3027 13.65      
2 A' 1461 1449 6.83      
3 A' 1155 1146 85.87      
4 A' 548 544 39.44      
5 A" 3199 3175 27.49      
6 A" 1149 1140 6.86      

Unscaled Zero Point Vibrational Energy (zpe) 5280.8 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 5240.2 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
8.66365 1.00286 0.90695

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 0.028 0.664 0.000
F2 0.028 -0.693 0.000
H3 -0.207 1.127 0.961
H4 -0.207 1.127 -0.961

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.35661.09221.0922
F21.35662.07112.0711
H31.09222.07111.9221
H41.09222.07111.9221

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 115.085 F2 C1 H4 115.085
H3 C1 H4 123.264
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 0.032      
2 F -0.218      
3 H 0.093      
4 H 0.093      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.378 1.047 0.000 1.113
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.017 -0.407 0.000
y -0.407 -11.090 0.000
z 0.000 0.000 -10.494
Traceless
 xyz
x -1.225 -0.407 0.000
y -0.407 0.165 0.000
z 0.000 0.000 1.060
Polar
3z2-r22.120
x2-y2-0.927
xy-0.407
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.073 -0.122 0.000
y -0.122 2.036 0.000
z 0.000 0.000 1.904


<r2> (average value of r2) Å2
<r2> 18.442
(<r2>)1/2 4.294