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

using model chemistry: wB97X-D/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 wB97X-D/6-31G*
 hartrees
Energy at 0K-139.021738
Energy at 298.15K-139.023022
HF Energy-139.021738
Nuclear repulsion energy 
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 wB97X-D/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' 3170 3007 13.48      
2 A' 1524 1446 9.38      
3 A' 1225 1162 104.09      
4 A' 621 589 38.80      
5 A" 3318 3147 25.63      
6 A" 1204 1142 8.15      

Unscaled Zero Point Vibrational Energy (zpe) 5531.1 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 5246.2 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 wB97X-D/6-31G*
ABC
8.75479 1.03206 0.93327

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.032 0.719 0.000
F2 -0.032 -0.702 0.000
H3 0.237 1.002 0.992
H4 0.237 1.002 -0.992

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.42071.06641.0664
F21.42071.98971.9897
H31.06641.98971.9848
H41.06641.98971.9848

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 105.379 F2 C1 H4 105.379
H3 C1 H4 137.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.081      
2 F -0.247      
3 H 0.164      
4 H 0.164      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.435 1.232 0.000 1.306
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.970 0.473 0.000
y 0.473 -11.026 0.000
z 0.000 0.000 -10.349
Traceless
 xyz
x -1.283 0.473 0.000
y 0.473 0.134 0.000
z 0.000 0.000 1.149
Polar
3z2-r22.298
x2-y2-0.944
xy0.473
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.045 -0.129 0.000
y -0.129 1.884 0.000
z 0.000 0.000 1.830


<r2> (average value of r2) Å2
<r2> 18.087
(<r2>)1/2 4.253