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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-274.977123
Energy at 298.15K-274.976140
HF Energy-274.457934
Nuclear repulsion energy94.930168
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 CID/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 2690 2485 0.00      
2 Σg 827 764 0.00      
3 Σu 1424 1316 296.79      
4 Πg 347 320 0.00      
4 Πg 347 320 0.00      
5 Πu 300 277 1.24      
5 Πu 300 277 1.24      

Unscaled Zero Point Vibrational Energy (zpe) 3117.6 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 2879.7 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 CID/6-31G*
B
0.11803

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.591
C2 0.000 0.000 -0.591
F3 0.000 0.000 1.881
F4 0.000 0.000 -1.881

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.18121.29052.4717
C21.18122.47171.2905
F31.29052.47173.7622
F42.47171.29053.7622

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 CID/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.261      
2 C 0.261      
3 F -0.261      
4 F -0.261      


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> 80.611
(<r2>)1/2 8.978