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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: wB97X-D/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/aug-cc-pVDZ
 hartrees
Energy at 0K-237.660446
Energy at 298.15K-237.660212
HF Energy-237.660446
Nuclear repulsion energy64.382234
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 wB97X-D/aug-cc-pVDZ
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 1220 1168 125.73 3.88 0.50 0.66
2 A1 664 636 2.54 1.90 0.17 0.29
3 B2 1102 1055 389.87 5.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1492.7 cm-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 1429.0 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 wB97X-D/aug-cc-pVDZ
ABC
2.85297 0.41567 0.36281

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.604
F2 0.000 1.033 -0.201
F3 0.000 -1.033 -0.201

Atom - Atom Distances (Å)
  C1 F2 F3
C11.30971.3097
F21.30972.0662
F31.30972.0662

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.154
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.428      
2 F -0.214      
3 F -0.214      


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 -0.554 0.554
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.474 0.000 0.000
y 0.000 -15.970 0.000
z 0.000 0.000 -17.373
Traceless
 xyz
x 2.197 0.000 0.000
y 0.000 -0.046 0.000
z 0.000 0.000 -2.151
Polar
3z2-r2-4.302
x2-y21.495
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.107 0.000 0.000
y 0.000 2.786 0.000
z 0.000 0.000 2.295


<r2> (average value of r2) Å2
<r2> 32.083
(<r2>)1/2 5.664