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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: SVWN/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at SVWN/6-311G**
 hartrees
Energy at 0K-236.634141
Energy at 298.15K-236.633916
HF Energy-236.634141
Nuclear repulsion energy64.864426
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 SVWN/6-311G**
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 1237 1224 108.33 5.16 0.34 0.51
2 A1 672 665 3.54 1.71 0.51 0.68
3 B2 1135 1124 332.65 5.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1521.7 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 1505.9 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 SVWN/6-311G**
ABC
2.91100 0.42116 0.36793

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.598
F2 0.000 1.026 -0.199
F3 0.000 -1.026 -0.199

Atom - Atom Distances (Å)
  C1 F2 F3
C11.29941.2994
F21.29942.0527
F31.29942.0527

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.349
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.116      
2 F -0.058      
3 F -0.058      


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 -0.817 0.817
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.319 0.000 0.000
y 0.000 -15.682 0.000
z 0.000 0.000 -17.110
Traceless
 xyz
x 2.076 0.000 0.000
y 0.000 0.033 0.000
z 0.000 0.000 -2.110
Polar
3z2-r2-4.219
x2-y21.362
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.580 0.000 0.000
y 0.000 2.303 0.000
z 0.000 0.000 1.590


<r2> (average value of r2) Å2
<r2> 31.627
(<r2>)1/2 5.624