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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: M06-2X/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-237.686104
Energy at 298.15K-237.685899
HF Energy-237.686104
Nuclear repulsion energy65.035862
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 M06-2X/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 A1 1295 1295 140.36 4.34 0.35 0.52
2 A1 695 695 5.25 1.41 0.53 0.70
3 B2 1185 1185 396.38 4.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1587.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1587.3 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 M06-2X/6-311G**
ABC
2.91934 0.42374 0.37003

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.597
F2 0.000 1.023 -0.199
F3 0.000 -1.023 -0.199

Atom - Atom Distances (Å)
  C1 F2 F3
C11.29621.2962
F21.29622.0465
F31.29622.0465

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.244      
2 F -0.122      
3 F -0.122      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.522 0.522
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.096 0.000 0.000
y 0.000 -16.001 0.000
z 0.000 0.000 -16.942
Traceless
 xyz
x 2.375 0.000 0.000
y 0.000 -0.482 0.000
z 0.000 0.000 -1.893
Polar
3z2-r2-3.787
x2-y21.904
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.511 0.000 0.000
y 0.000 2.146 0.000
z 0.000 0.000 1.487


<r2> (average value of r2) Å2
<r2> 31.489
(<r2>)1/2 5.611