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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: wB97X-D/SDD

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/SDD
 hartrees
Energy at 0K-237.619971
Energy at 298.15K-237.619660
HF Energy-237.619971
Nuclear repulsion energy61.724095
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/SDD
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 1095 1095 162.11 9.58 0.27 0.43
2 A1 587 587 4.15 2.31 0.48 0.65
3 B2 1007 1007 371.69 7.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1344.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1344.3 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 wB97X-D/SDD
ABC
2.55385 0.38559 0.33501

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.638
F2 0.000 1.073 -0.213
F3 0.000 -1.073 -0.213

Atom - Atom Distances (Å)
  C1 F2 F3
C11.36911.3691
F21.36912.1453
F31.36912.1453

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 103.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.367      
2 F -0.184      
3 F -0.184      


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 -0.087 0.087
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.114 0.000 0.000
y 0.000 -17.290 0.000
z 0.000 0.000 -17.136
Traceless
 xyz
x 3.099 0.000 0.000
y 0.000 -1.665 0.000
z 0.000 0.000 -1.434
Polar
3z2-r2-2.868
x2-y23.176
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.394 0.000 0.000
y 0.000 2.389 0.000
z 0.000 0.000 1.580


<r2> (average value of r2) Å2
<r2> 34.073
(<r2>)1/2 5.837