return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: HF/6-311G*

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 HF/6-311G*
 hartrees
Energy at 0K-274.536535
Energy at 298.15K-274.535965
Nuclear repulsion energy96.664111
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 HF/6-311G*
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 2788 2521 0.00      
2 Σg 860 778 0.00      
3 Σu 1473 1332 393.11      
4 Πg 519 469 0.00      
4 Πg 519 469 0.00      
5 Πu 334 302 1.27      
5 Πu 334 302 1.27      

Unscaled Zero Point Vibrational Energy (zpe) 3412.6 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 3086.3 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 HF/6-311G*
B
0.12237

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.581
C2 0.000 0.000 -0.581
F3 0.000 0.000 1.847
F4 0.000 0.000 -1.847

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.16171.26652.4281
C21.16172.42811.2665
F31.26652.42813.6946
F42.42811.26653.6946

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 HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.213      
2 C 0.213      
3 F -0.213      
4 F -0.213      


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 -20.097 0.000 0.000
y 0.000 -20.097 0.000
z 0.000 0.000 -21.810
Traceless
 xyz
x 0.857 0.000 0.000
y 0.000 0.857 0.000
z 0.000 0.000 -1.713
Polar
3z2-r2-3.426
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 1.501 0.000 0.000
y 0.000 1.501 0.000
z 0.000 0.000 4.159


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