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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: LSDA/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at LSDA/6-311G*
 hartrees
Energy at 0K-274.477874
Energy at 298.15K-274.476805
Nuclear repulsion energy95.476314
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 LSDA/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 Σg 2543 2501 0.00      
2 Σg 806 793 0.00      
3 Σu 1406 1383 348.21      
4 Πg 323 317 0.00      
4 Πg 323 317 0.00      
5 Πu 285 281 0.00      
5 Πu 285 281 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2985.3 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 2936.7 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 LSDA/6-311G*
B
0.11922

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.596
C2 0.000 0.000 -0.596
F3 0.000 0.000 1.870
F4 0.000 0.000 -1.870

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.19181.27412.4659
C21.19182.46591.2741
F31.27412.46593.7401
F42.46591.27413.7401

picture of difluoroacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 180.000 C2 C1 F3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.098      
2 C 0.098      
3 F -0.098      
4 F -0.098      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.298 0.000 0.000
y 0.000 -20.298 0.000
z 0.000 0.000 -20.271
Traceless
 xyz
x -0.013 0.000 0.000
y 0.000 -0.013 0.000
z 0.000 0.000 0.026
Polar
3z2-r20.053
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.584 0.000 0.000
y 0.000 1.584 0.000
z 0.000 0.000 4.782


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000