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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: B2PLYP/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 B2PLYP/6-31G*
 hartrees
Energy at 0K-275.511999
Energy at 298.15K 
HF Energy-275.316966
Nuclear repulsion energy94.348134
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 B2PLYP/6-31G*
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 2554 2425 0.00      
2 Σg 796 755 0.00      
3 Σu 1382 1312 281.87      
4 Πg 193 183 0.00      
5 Πg 193 183 0.00      
6 Πu 278 264 0.31      
7 Πu 278 264 0.31      

Unscaled Zero Point Vibrational Energy (zpe) 2837.1 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 2692.9 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 B2PLYP/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.598
C2 0.000 0.000 -0.598
F3 0.000 0.000 1.893
F4 0.000 0.000 -1.893

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.19541.29482.4902
C21.19542.49021.2948
F31.29482.49023.7851
F42.49021.29483.7851

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 B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.222      
2 C 0.222      
3 F -0.222      
4 F -0.222      


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 1.441 0.000 0.000
y 0.000 1.441 0.000
z 0.000 0.000 4.576


<r2> (average value of r2) Å2
<r2> 81.295
(<r2>)1/2 9.016