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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: B3PW91/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-237.701822
Energy at 298.15K-237.701599
HF Energy-237.701822
Nuclear repulsion energy64.666226
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 B3PW91/TZVP
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 1241 1196 135.21 3.97 0.49 0.66
2 A1 676 652 4.24 1.79 0.37 0.54
3 B2 1128 1087 399.78 5.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1522.1 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 1467.7 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 B3PW91/TZVP
ABC
2.92336 0.41712 0.36503

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.596
F2 0.000 1.031 -0.199
F3 0.000 -1.031 -0.199

Atom - Atom Distances (Å)
  C1 F2 F3
C11.30231.3023
F21.30232.0626
F31.30232.0626

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.734
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.172      
2 F -0.086      
3 F -0.086      


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 -0.623 0.623
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.303 0.000 0.000
y 0.000 -16.109 0.000
z 0.000 0.000 -17.305
Traceless
 xyz
x 2.405 0.000 0.000
y 0.000 -0.305 0.000
z 0.000 0.000 -2.099
Polar
3z2-r2-4.199
x2-y21.807
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.766 0.000 0.000
y 0.000 2.525 0.000
z 0.000 0.000 1.876


<r2> (average value of r2) Å2
<r2> 31.925
(<r2>)1/2 5.650