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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/TZVP
 hartrees
Energy at 0K-237.796171
Energy at 298.15K-237.795941
HF Energy-237.796171
Nuclear repulsion energy64.479955
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/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 1224 1180 132.10 3.93 0.49 0.66
2 A1 671 646 4.15 1.84 0.37 0.54
3 B2 1103 1063 397.47 5.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1499.1 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 1444.2 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/TZVP
ABC
2.90540 0.41478 0.36296

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.598
F2 0.000 1.034 -0.199
F3 0.000 -1.034 -0.199

Atom - Atom Distances (Å)
  C1 F2 F3
C11.30611.3061
F21.30612.0685
F31.30612.0685

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.719
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.189      
2 F -0.094      
3 F -0.094      


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 -0.576 0.576
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.418 0.000 0.000
y 0.000 -16.296 0.000
z 0.000 0.000 -17.401
Traceless
 xyz
x 2.431 0.000 0.000
y 0.000 -0.387 0.000
z 0.000 0.000 -2.044
Polar
3z2-r2-4.088
x2-y21.878
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.791 0.000 0.000
y 0.000 2.554 0.000
z 0.000 0.000 1.895


<r2> (average value of r2) Å2
<r2> 32.134
(<r2>)1/2 5.669