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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: B3LYPultrafine/3-21G

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/3-21G
 hartrees
Energy at 0K-236.393342
Energy at 298.15K-236.393072
HF Energy-236.393342
Nuclear repulsion energy62.447461
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/3-21G
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 1184 1142 95.07 8.69 0.23 0.38
2 A1 602 581 6.70 1.73 0.61 0.76
3 B2 1125 1086 223.86 5.27 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1455.6 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 1404.5 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/3-21G
ABC
2.66273 0.39214 0.34180

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.625
F2 0.000 1.064 -0.208
F3 0.000 -1.064 -0.208

Atom - Atom Distances (Å)
  C1 F2 F3
C11.35111.3511
F21.35112.1273
F31.35112.1273

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 103.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.499      
2 F -0.250      
3 F -0.250      


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 -0.525 0.525
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.640 0.000 0.000
y 0.000 -16.079 0.000
z 0.000 0.000 -16.671
Traceless
 xyz
x 2.735 0.000 0.000
y 0.000 -0.924 0.000
z 0.000 0.000 -1.811
Polar
3z2-r2-3.622
x2-y22.439
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.141 0.000 0.000
y 0.000 1.998 0.000
z 0.000 0.000 1.166


<r2> (average value of r2) Å2
<r2> 33.147
(<r2>)1/2 5.757