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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/cc-pVDZ
 hartrees
Energy at 0K-237.707836
Energy at 298.15K-237.707603
HF Energy-237.707836
Nuclear repulsion energy64.191026
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 B3LYPultrafine/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 1230 1193 111.38 5.68 0.26 0.41
2 A1 661 641 2.88 1.59 0.51 0.68
3 B2 1126 1092 348.87 4.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1508.2 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 1463.0 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 B3LYPultrafine/cc-pVDZ
ABC
2.84401 0.41280 0.36048

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.605
F2 0.000 1.037 -0.202
F3 0.000 -1.037 -0.202

Atom - Atom Distances (Å)
  C1 F2 F3
C11.31331.3133
F21.31332.0734
F31.31332.0734

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.156      
2 F -0.078      
3 F -0.078      


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 -0.629 0.629
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.953 0.000 0.000
y 0.000 -15.573 0.000
z 0.000 0.000 -16.692
Traceless
 xyz
x 2.180 0.000 0.000
y 0.000 -0.251 0.000
z 0.000 0.000 -1.929
Polar
3z2-r2-3.858
x2-y21.620
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.425 0.000 0.000
y 0.000 2.153 0.000
z 0.000 0.000 1.450


<r2> (average value of r2) Å2
<r2> 31.892
(<r2>)1/2 5.647