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

using model chemistry: B2PLYP/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 B2PLYP/6-31G**
 hartrees
Energy at 0K-138.942706
Energy at 298.15K-138.944009
HF Energy-138.847860
Nuclear repulsion energy32.055111
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 B2PLYP/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' 3184 3184 13.38      
2 A' 1524 1524 9.36      
3 A' 1208 1208 97.80      
4 A' 656 656 31.97      
5 A" 3338 3338 21.23      
6 A" 1198 1198 8.17      

Unscaled Zero Point Vibrational Energy (zpe) 5554.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5554.0 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 B2PLYP/6-31G**
ABC
8.81360 1.02155 0.92520

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.659 0.000
F2 0.030 -0.686 0.000
H3 -0.222 1.111 0.949
H4 -0.222 1.111 -0.949

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34471.08101.0810
F21.34472.04782.0478
H31.08102.04781.8982
H41.08102.04781.8982

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 114.735 F2 C1 H4 114.735
H3 C1 H4 122.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.050      
2 F -0.265      
3 H 0.107      
4 H 0.107      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.404 1.248 0.000 1.312
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.986 -0.431 0.000
y -0.431 -11.103 0.000
z 0.000 0.000 -10.478
Traceless
 xyz
x -1.196 -0.431 0.000
y -0.431 0.129 0.000
z 0.000 0.000 1.067
Polar
3z2-r22.134
x2-y2-0.884
xy-0.431
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.050 -0.128 0.000
y -0.128 1.909 0.000
z 0.000 0.000 1.825


<r2> (average value of r2) Å2
<r2> 18.209
(<r2>)1/2 4.267