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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: B2PLYP/aug-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 B2PLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-237.562829
Energy at 298.15K-237.562580
HF Energy-237.390161
Nuclear repulsion energy63.945050
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 B2PLYP/aug-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 1187 1187 114.02 4.75 0.42 0.59
2 A1 649 649 2.28 2.24 0.18 0.31
3 B2 1063 1063 383.16 6.66 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1449.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1449.4 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 B2PLYP/aug-cc-pVDZ
ABC
2.81413 0.41005 0.35790

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.608
F2 0.000 1.040 -0.203
F3 0.000 -1.040 -0.203

Atom - Atom Distances (Å)
  C1 F2 F3
C11.31861.3186
F21.31862.0803
F31.31862.0803

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.151
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.497      
2 F -0.249      
3 F -0.249      


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 -0.497 0.497
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.677 0.000 0.000
y 0.000 -16.212 0.000
z 0.000 0.000 -17.508
Traceless
 xyz
x 2.183 0.000 0.000
y 0.000 -0.119 0.000
z 0.000 0.000 -2.064
Polar
3z2-r2-4.127
x2-y21.535
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.103 0.000 0.000
y 0.000 2.866 0.000
z 0.000 0.000 2.327


<r2> (average value of r2) Å2
<r2> 32.508
(<r2>)1/2 5.702