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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: BLYP/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 BLYP/3-21G*
 hartrees
Energy at 0K-274.217123
Energy at 298.15K-274.215955
Nuclear repulsion energy92.838082
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 BLYP/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 2514 2498 0.00      
2 Σg 772 767 0.00      
3 Σu 1349 1340 166.49      
4 Πg 299 297 0.00      
4 Πg 299 297 0.00      
5 Πu 276 274 0.00      
5 Πu 276 274 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2891.6 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 2872.8 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 BLYP/3-21G*
B
0.11295

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.600
C2 0.000 0.000 -0.600
F3 0.000 0.000 1.924
F4 0.000 0.000 -1.924

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.20041.32352.5239
C21.20042.52391.3235
F31.32352.52393.8473
F42.52391.32353.8473

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 BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.220      
2 C 0.220      
3 F -0.220      
4 F -0.220      


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 -19.857 0.000 0.000
y 0.000 -19.857 0.000
z 0.000 0.000 -20.658
Traceless
 xyz
x 0.401 0.000 0.000
y 0.000 0.401 0.000
z 0.000 0.000 -0.801
Polar
3z2-r2-1.602
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 0.939 0.000 0.000
y 0.000 0.939 0.000
z 0.000 0.000 4.620


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