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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-275.205770
Energy at 298.15K-275.204750
HF Energy-274.533342
Nuclear repulsion energy94.792670
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 QCISD/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 2563 2454 0.00      
2 Σg 789 755 0.00      
3 Σu 1377 1319 305.87      
4 Πg 341 327 0.00      
4 Πg 341 327 0.00      
5 Πu 291 279 0.48      
5 Πu 291 279 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 2996.8 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 2869.2 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 QCISD/6-311G*
B
0.11762

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.884
F4 0.000 0.000 -1.884

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.19101.28812.4791
C21.19102.47911.2881
F31.28812.47913.7673
F42.47911.28813.7673

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 QCISD/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.223      
2 C 0.223      
3 F -0.223      
4 F -0.223      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


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