return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: CCSD(T)/cc-pVTZ

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(T)/cc-pVTZ
 hartrees
Energy at 0K-275.391598
Energy at 298.15K-275.390346
HF Energy-274.565817
Nuclear repulsion energy94.713121
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(T)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σg 2522 2458        
2 Σg 788 768        
3 Σu 1373 1338        
4 Πg 258 251        
4 Πg 257 251        
5 Πu 276 269        
5 Πu 276 269        

Unscaled Zero Point Vibrational Energy (zpe) 2874.5 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 2802.1 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 CCSD(T)/cc-pVTZ
B
0.11743

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

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 1.885
F4 0.000 0.000 -1.885

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.19281.28862.4814
C21.19282.48141.2886
F31.28862.48143.7700
F42.48141.28863.7700

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(T)/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.125      
2 C 0.125      
3 F -0.125      
4 F -0.125      


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