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

using model chemistry: SVWN/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at SVWN/6-311G**
 hartrees
Energy at 0K-138.424052
Energy at 298.15K-138.425075
HF Energy-138.424052
Nuclear repulsion energy32.296078
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 SVWN/6-311G**
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' 3066 3034 7.04      
2 A' 1416 1401 4.10      
3 A' 1223 1210 99.93      
4 A' 315 312 78.91      
5 A" 3226 3193 6.07      
6 A" 1136 1124 6.44      

Unscaled Zero Point Vibrational Energy (zpe) 5191.3 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 5137.3 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 SVWN/6-311G**
ABC
8.71779 1.04725 0.93812

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.017 0.646 0.000
F2 0.017 -0.680 0.000
H3 -0.125 1.121 0.972
H4 -0.125 1.121 -0.972

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.32561.09071.0907
F21.32562.05072.0507
H31.09072.05071.9434
H41.09072.05071.9434

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 115.797 F2 C1 H4 115.797
H3 C1 H4 125.977
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.131      
2 F -0.143      
3 H 0.137      
4 H 0.137      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.278 1.133 0.000 1.167
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.584 -0.312 0.000
y -0.312 -11.291 0.000
z 0.000 0.000 -10.482
Traceless
 xyz
x -1.698 -0.312 0.000
y -0.312 0.242 0.000
z 0.000 0.000 1.455
Polar
3z2-r22.911
x2-y2-1.293
xy-0.312
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.354 -0.064 0.000
y -0.064 2.060 0.000
z 0.000 0.000 1.865


<r2> (average value of r2) Å2
<r2> 18.249
(<r2>)1/2 4.272