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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: HF/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 HF/3-21G*
 hartrees
Energy at 0K-272.978585
Energy at 298.15K-272.977978
Nuclear repulsion energy94.797291
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/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 2814 2540 0.00      
2 Σg 849 766 0.00      
3 Σu 1477 1333 195.59      
4 Πg 510 460 0.00      
4 Πg 510 460 0.00      
5 Πu 326 294 3.82      
5 Πu 326 294 3.82      

Unscaled Zero Point Vibrational Energy (zpe) 3405.7 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 3074.0 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/3-21G*
B
0.11784

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.583
C2 0.000 0.000 -0.583
F3 0.000 0.000 1.884
F4 0.000 0.000 -1.884

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.16521.30172.4668
C21.16522.46681.3017
F31.30172.46683.7685
F42.46681.30173.7685

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.360      
2 C 0.360      
3 F -0.360      
4 F -0.360      


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 -19.921 0.000 0.000
y 0.000 -19.921 0.000
z 0.000 0.000 -23.807
Traceless
 xyz
x 1.943 0.000 0.000
y 0.000 1.943 0.000
z 0.000 0.000 -3.885
Polar
3z2-r2-7.770
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 0.845 0.000 0.000
y 0.000 0.845 0.000
z 0.000 0.000 3.998


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