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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-138.992102
Energy at 298.15K-138.993244
HF Energy-138.992102
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' 3199 3199 4.99      
2 A' 1509 1509 3.77      
3 A' 1143 1143 82.84      
4 A' 437 437 72.54      
5 A" 3374 3374 15.69      
6 A" 1162 1162 6.46      

Unscaled Zero Point Vibrational Energy (zpe) 5411.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5411.6 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
8.82060 0.97389 0.88133

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 0.020 0.677 0.000
F2 0.020 -0.704 0.000
H3 -0.154 1.136 0.962
H4 -0.154 1.136 -0.962

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.38101.07991.0799
F21.38102.08372.0837
H31.07992.08371.9236
H41.07992.08371.9236

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 115.168 F2 C1 H4 115.168
H3 C1 H4 125.893
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 -0.023      
2 F -0.310      
3 H 0.167      
4 H 0.167      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.366 1.757 0.000 1.795
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.107 -0.370 0.000
y -0.370 -11.206 0.000
z 0.000 0.000 -10.239
Traceless
 xyz
x -1.385 -0.370 0.000
y -0.370 -0.033 0.000
z 0.000 0.000 1.417
Polar
3z2-r22.835
x2-y2-0.901
xy-0.370
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.830 -0.089 0.000
y -0.089 1.902 0.000
z 0.000 0.000 1.607


<r2> (average value of r2) Å2
<r2> 18.681
(<r2>)1/2 4.322