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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: CCD/STO-3G

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/STO-3G
 hartrees
Energy at 0K-270.952365
Energy at 298.15K-270.950817
HF Energy-270.744028
Nuclear repulsion energy91.004362
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/STO-3G
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 2632 2632 0.00      
2 Σg 746 746 0.00      
3 Σu 1320 1320 18.08      
4 Πg 247 247 0.00      
4 Πg 247 247 0.00      
5 Πu 251 251 0.66      
5 Πu 251 251 0.66      

Unscaled Zero Point Vibrational Energy (zpe) 2847.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2847.3 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 CCD/STO-3G
B
0.10862

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/STO-3G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.605
C2 0.000 0.000 -0.605
F3 0.000 0.000 1.963
F4 0.000 0.000 -1.963

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.21091.35742.5684
C21.21092.56841.3574
F31.35742.56843.9258
F42.56841.35743.9258

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 CCD/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.059      
2 C 0.059      
3 F -0.059      
4 F -0.059      


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> 85.058
(<r2>)1/2 9.223