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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-275.051236
Energy at 298.15K-275.049873
HF Energy-274.455485
Nuclear repulsion energy94.044024
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 CCSD/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 2583 2439        
2 Σg 792 747        
3 Σu 1374 1298 262.97      
4 Πg 223 210        
4 Πg 223 210        
5 Πu 277 262 0.90      
5 Πu 277 262 0.90      

Unscaled Zero Point Vibrational Energy (zpe) 2874.0 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 2713.9 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 CCSD/6-31G*
B
0.11582

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.597
C2 0.000 0.000 -0.597
F3 0.000 0.000 1.899
F4 0.000 0.000 -1.899

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.19421.30162.4959
C21.19422.49591.3016
F31.30162.49593.7975
F42.49591.30163.7975

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 CCSD/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.268      
2 C 0.268      
3 F -0.268      
4 F -0.268      


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> 81.960
(<r2>)1/2 9.053