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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-274.792095
Energy at 298.15K-274.790488
HF Energy-274.359368
Nuclear repulsion energy91.594526
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 CCD/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 Ag 2489 2388 0.00      
2 Ag 722 693 0.00      
3 Ag 113 108 0.00      
4 Au 226 217 3.10      
5 Bu 1260 1209 127.22      
6 Bu 229 219 3.20      

Unscaled Zero Point Vibrational Energy (zpe) 2519.1 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 2417.1 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 CCD/6-31G
ABC
574.58508 0.11013 0.11011

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.028 0.602 0.000
C2 0.028 -0.602 0.000
F3 0.028 1.949 0.000
F4 -0.028 -1.949 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.20571.34792.5513
C21.20572.55131.3479
F31.34792.55133.8985
F42.55131.34793.8985

picture of difluoroacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 175.046 C2 C1 F3 175.046
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at CCD/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.365      
2 C 0.365      
3 F -0.365      
4 F -0.365      


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