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

using model chemistry: B2PLYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-138.958150
Energy at 298.15K-138.959440
HF Energy-138.860457
Nuclear repulsion energy31.921556
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/6-31+G**
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' 3196 3044 13.29      
2 A' 1488 1417 6.77      
3 A' 1163 1108 131.86      
4 A' 641 610 44.65      
5 A" 3358 3198 8.01      
6 A" 1183 1127 7.59      

Unscaled Zero Point Vibrational Energy (zpe) 5514.7 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 5252.2 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 B2PLYP/6-31+G**
ABC
8.72152 1.01310 0.91701

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.029 0.665 0.000
F2 -0.029 -0.689 0.000
H3 0.219 1.104 0.955
H4 0.219 1.104 -0.955

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.35361.08001.0800
F21.35362.04652.0465
H31.08002.04651.9099
H41.08002.04651.9099

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 114.003 F2 C1 H4 114.003
H3 C1 H4 124.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.011      
2 F -0.294      
3 H 0.141      
4 H 0.141      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.708 0.064 0.000
y 0.064 2.223 0.000
z 0.000 0.000 1.927


<r2> (average value of r2) Å2
<r2> 18.530
(<r2>)1/2 4.305