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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-139.025021
Energy at 298.15K-139.026285
HF Energy-139.025021
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' 3162 3162 12.84      
2 A' 1520 1520 8.85      
3 A' 1227 1227 103.86      
4 A' 582 582 39.79      
5 A" 3315 3315 22.50      
6 A" 1205 1205 8.20      

Unscaled Zero Point Vibrational Energy (zpe) 5504.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5504.9 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
8.78429 1.03227 0.93257

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 0.028 0.654 0.000
F2 0.028 -0.683 0.000
H3 -0.210 1.112 0.953
H4 -0.210 1.112 -0.953

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33651.08421.0842
F21.33652.04602.0460
H31.08422.04601.9070
H41.08422.04601.9070

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 114.995 F2 C1 H4 114.995
H3 C1 H4 123.139
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 0.005      
2 F -0.252      
3 H 0.124      
4 H 0.124      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.400 1.226 0.000 1.290
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.958 -0.435 0.000
y -0.435 -11.021 0.000
z 0.000 0.000 -10.344
Traceless
 xyz
x -1.275 -0.435 0.000
y -0.435 0.130 0.000
z 0.000 0.000 1.146
Polar
3z2-r22.292
x2-y2-0.937
xy-0.435
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.067 -0.122 0.000
y -0.122 1.910 0.000
z 0.000 0.000 1.853


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