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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: M06-2X/6-31G

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/6-31G
 hartrees
Energy at 0K-237.537214
Energy at 298.15K-237.536944
HF Energy-237.537214
Nuclear repulsion energy62.464604
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/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1178 1178 151.40 8.71 0.27 0.43
2 A1 610 610 7.70 1.87 0.58 0.74
3 B2 1110 1110 318.55 6.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1449.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1449.2 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 M06-2X/6-31G
ABC
2.60874 0.39526 0.34325

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.631
F2 0.000 1.059 -0.210
F3 0.000 -1.059 -0.210

Atom - Atom Distances (Å)
  C1 F2 F3
C11.35311.3531
F21.35312.1189
F31.35312.1189

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 103.064
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.561      
2 F -0.280      
3 F -0.280      


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 -0.042 0.042
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.882 0.000 0.000
y 0.000 -17.019 0.000
z 0.000 0.000 -16.795
Traceless
 xyz
x 3.025 0.000 0.000
y 0.000 -1.680 0.000
z 0.000 0.000 -1.345
Polar
3z2-r2-2.689
x2-y23.137
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.260 0.000 0.000
y 0.000 2.136 0.000
z 0.000 0.000 1.341


<r2> (average value of r2) Å2
<r2> 33.323
(<r2>)1/2 5.773