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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: M06-2X/6-31G*

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 M06-2X/6-31G*
 hartrees
Energy at 0K-275.644458
Energy at 298.15K-275.643384
HF Energy-275.644458
Nuclear repulsion energy94.816711
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 M06-2X/6-31G*
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 2642 2502 0.00      
2 Σg 822 778 0.00      
3 Σu 1417 1342 308.17      
4 Πg 314 297 0.00      
4 Πg 314 297 0.00      
5 Πu 295 279 0.72      
5 Πu 295 279 0.72      

Unscaled Zero Point Vibrational Energy (zpe) 3048.7 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 2887.1 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 M06-2X/6-31G*
B
0.11769

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.594
C2 0.000 0.000 -0.594
F3 0.000 0.000 1.883
F4 0.000 0.000 -1.883

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.18891.28882.4776
C21.18892.47761.2888
F31.28882.47763.7664
F42.47761.28883.7664

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 M06-2X/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.197      
2 C 0.197      
3 F -0.197      
4 F -0.197      


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 -19.744 0.000 0.000
y 0.000 -19.744 0.000
z 0.000 0.000 -20.299
Traceless
 xyz
x 0.278 0.000 0.000
y 0.000 0.278 0.000
z 0.000 0.000 -0.556
Polar
3z2-r2-1.111
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 1.425 0.000 0.000
y 0.000 1.425 0.000
z 0.000 0.000 4.517


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