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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: BLYP/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-237.774692
Energy at 298.15K-237.774419
HF Energy-237.774692
Nuclear repulsion energy63.691674
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 BLYP/6-311+G(3df,2p)
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 1142 1136 102.19 3.57 0.72 0.84
2 A1 632 628 1.55 2.60 0.17 0.29
3 B2 1005 1000 357.42 6.97 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1389.4 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 1381.8 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 BLYP/6-311+G(3df,2p)
ABC
2.83050 0.40490 0.35423

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.606
F2 0.000 1.047 -0.202
F3 0.000 -1.047 -0.202

Atom - Atom Distances (Å)
  C1 F2 F3
C11.32241.3224
F21.32242.0935
F31.32242.0935

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.234      
2 F -0.117      
3 F -0.117      


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 -0.579 0.579
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.785 0.000 0.000
y 0.000 -16.173 0.000
z 0.000 0.000 -17.585
Traceless
 xyz
x 2.094 0.000 0.000
y 0.000 0.012 0.000
z 0.000 0.000 -2.106
Polar
3z2-r2-4.212
x2-y21.388
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.253 0.000 0.000
y 0.000 3.073 0.000
z 0.000 0.000 2.516


<r2> (average value of r2) Å2
<r2> 32.768
(<r2>)1/2 5.724