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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: MP4/6-31G*

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 MP4/6-31G*
 hartrees
Energy at 0K-275.075468
Energy at 298.15K-275.073573
HF Energy-274.453483
Nuclear repulsion energy93.619668
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 MP4/6-31G*
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 2501 2388        
2 Σg 774 739        
3 Σu 1357 1295        
4 Πg 70 66        
4 Πg 70 66        
5 Πu 267 255        
5 Πu 267 255        

Unscaled Zero Point Vibrational Energy (zpe) 2652.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2532.4 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 MP4/6-31G*
B
0.11476

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.602
C2 0.000 0.000 -0.602
F3 0.000 0.000 1.907
F4 0.000 0.000 -1.907

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.20401.30512.5091
C21.20402.50911.3051
F31.30512.50913.8142
F42.50911.30513.8142

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 MP4/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.270      
2 C 0.270      
3 F -0.270      
4 F -0.270      


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> 82.638
(<r2>)1/2 9.091