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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: LSDA/3-21G*

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 LSDA/3-21G*
 hartrees
Energy at 0K-272.914222
Energy at 298.15K-272.913257
Nuclear repulsion energy94.077917
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 LSDA/3-21G*
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 2591 2544 0.00      
2 Σg 815 800 0.00      
3 Σu 1441 1415 188.78      
4 Πg 369 362 0.00      
4 Πg 369 362 0.00      
5 Πu 286 281 0.00      
5 Πu 286 281 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3078.1 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 3022.7 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 LSDA/3-21G*
B
0.11589

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.598
C2 0.000 0.000 -0.598
F3 0.000 0.000 1.898
F4 0.000 0.000 -1.898

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.19511.30052.4956
C21.19512.49561.3005
F31.30052.49563.7961
F42.49561.30053.7961

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 LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.211      
2 C 0.211      
3 F -0.211      
4 F -0.211      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.889 0.000 0.000
y 0.000 -19.889 0.000
z 0.000 0.000 -20.602
Traceless
 xyz
x 0.356 0.000 0.000
y 0.000 0.356 0.000
z 0.000 0.000 -0.713
Polar
3z2-r2-1.425
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.927 0.000 0.000
y 0.000 0.927 0.000
z 0.000 0.000 4.495


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000