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

using model chemistry: BLYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-139.053937
Energy at 298.15K-139.055135
HF Energy-139.053937
Nuclear repulsion energy31.595270
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/6-31+G**
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' 3067 3051 12.43      
2 A' 1420 1412 4.92      
3 A' 1105 1099 123.09      
4 A' 518 515 58.43      
5 A" 3228 3210 10.21      
6 A" 1130 1124 6.26      

Unscaled Zero Point Vibrational Energy (zpe) 5234.0 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 5206.2 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/6-31+G**
ABC
8.55900 0.99304 0.89714

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.026 0.671 0.000
F2 0.026 -0.696 0.000
H3 -0.198 1.119 0.969
H4 -0.198 1.119 -0.969

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.36741.09071.0907
F21.36742.06982.0698
H31.09072.06981.9377
H41.09072.06981.9377

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 114.244 F2 C1 H4 114.244
H3 C1 H4 125.321
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.053      
2 F -0.228      
3 H 0.140      
4 H 0.140      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.444 1.386 0.000 1.455
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.956 -0.488 0.000
y -0.488 -11.860 0.000
z 0.000 0.000 -10.825
Traceless
 xyz
x -1.613 -0.488 0.000
y -0.488 0.031 0.000
z 0.000 0.000 1.582
Polar
3z2-r23.165
x2-y2-1.096
xy-0.488
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.969 -0.051 0.000
y -0.051 2.433 0.000
z 0.000 0.000 2.031


<r2> (average value of r2) Å2
<r2> 18.956
(<r2>)1/2 4.354