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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-237.609734
Energy at 298.15K-237.609522
HF Energy-237.609734
Nuclear repulsion energy64.794420
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 1313 1244 114.84      
2 A1 686 650 3.97      
3 B2 1209 1145 348.64      

Unscaled Zero Point Vibrational Energy (zpe) 1603.9 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 1518.9 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
2.86490 0.42226 0.36802

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 0.602
F2 0.000 1.025 -0.201
F3 0.000 -1.025 -0.201

Atom - Atom Distances (Å)
  C1 F2 F3
C11.30231.3023
F21.30232.0501
F31.30232.0501

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 103.833
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 0.390      
2 F -0.195      
3 F -0.195      


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 -0.538 0.538
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.751 0.000 0.000
y 0.000 -15.443 0.000
z 0.000 0.000 -16.493
Traceless
 xyz
x 2.217 0.000 0.000
y 0.000 -0.322 0.000
z 0.000 0.000 -1.895
Polar
3z2-r2-3.791
x2-y21.693
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.452 0.000 0.000
y 0.000 2.112 0.000
z 0.000 0.000 1.453


<r2> (average value of r2) Å2
<r2> 31.327
(<r2>)1/2 5.597