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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-237.566972
Energy at 298.15K-237.566712
HF Energy-237.566972
Nuclear repulsion energy63.859822
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 PBEPBEultrafine/aug-cc-pVTZ
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 1164 1151 103.67 3.79 0.66 0.80
2 A1 639 632 1.62 2.51 0.15 0.26
3 B2 1046 1034 354.05 6.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1423.9 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 1407.9 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 PBEPBEultrafine/aug-cc-pVTZ
ABC
2.83692 0.40746 0.35629

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.605
F2 0.000 1.043 -0.202
F3 0.000 -1.043 -0.202

Atom - Atom Distances (Å)
  C1 F2 F3
C11.31921.3192
F21.31922.0869
F31.31922.0869

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.551
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.242      
2 F -0.121      
3 F -0.121      


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 -0.650 0.650
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.747 0.000 0.000
y 0.000 -15.966 0.000
z 0.000 0.000 -17.522
Traceless
 xyz
x 1.997 0.000 0.000
y 0.000 0.169 0.000
z 0.000 0.000 -2.165
Polar
3z2-r2-4.331
x2-y21.219
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.297 0.000 0.000
y 0.000 3.080 0.000
z 0.000 0.000 2.566


<r2> (average value of r2) Å2
<r2> 32.573
(<r2>)1/2 5.707