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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-275.058279
Energy at 298.15K-275.056965
HF Energy-274.454757
Nuclear repulsion energy93.970574
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 MP2=FULL/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 2527 2381 0.00      
2 Σg 787 742 0.00      
3 Σu 1381 1301 271.25      
4 Πg 238 224 0.00      
4 Πg 238 224 0.00      
5 Πu 280 264 0.58      
5 Πu 280 264 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 2865.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2700.3 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 MP2=FULL/6-31G*
B
0.11559

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.600
C2 0.000 0.000 -0.600
F3 0.000 0.000 1.900
F4 0.000 0.000 -1.900

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.20041.30002.5003
C21.20042.50031.3000
F31.30002.50033.8003
F42.50031.30003.8003

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 MP2=FULL/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.266      
2 C 0.266      
3 F -0.266      
4 F -0.266      


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> 82.101
(<r2>)1/2 9.061