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

using model chemistry: B3LYP/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 B3LYP/6-31G**
 hartrees
Energy at 0K-139.067648
Energy at 298.15K-139.068907
HF Energy-139.067648
Nuclear repulsion energy32.059140
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 B3LYP/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' 3136 3013 12.79      
2 A' 1500 1441 8.44      
3 A' 1207 1159 97.56      
4 A' 581 558 37.99      
5 A" 3287 3159 22.21      
6 A" 1182 1136 8.07      

Unscaled Zero Point Vibrational Energy (zpe) 5446.3 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 5232.8 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 B3LYP/6-31G**
ABC
8.78399 1.02357 0.92517

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.657 0.000
F2 0.028 -0.686 0.000
H3 -0.206 1.116 0.954
H4 -0.206 1.116 -0.954

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34241.08471.0847
F21.34242.05252.0525
H31.08472.05251.9085
H41.08472.05251.9085

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 115.076 F2 C1 H4 115.076
H3 C1 H4 123.218
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.037      
2 F -0.246      
3 H 0.105      
4 H 0.105      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.381 1.174 0.000 1.234
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.965 -0.410 0.000
y -0.410 -11.068 0.000
z 0.000 0.000 -10.417
Traceless
 xyz
x -1.222 -0.410 0.000
y -0.410 0.123 0.000
z 0.000 0.000 1.100
Polar
3z2-r22.199
x2-y2-0.896
xy-0.410
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.058 -0.120 0.000
y -0.120 1.934 0.000
z 0.000 0.000 1.850


<r2> (average value of r2) Å2
<r2> 18.194
(<r2>)1/2 4.265