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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: B1B95/3-21G

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 B1B95/3-21G
 hartrees
Energy at 0K-274.188458
Energy at 298.15K-274.187573
Nuclear repulsion energy93.873587
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 B1B95/3-21G
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 2624 2510 0.00      
2 Σg 807 772 0.00      
3 Σu 1412 1350 189.23      
4 Πg 395 378 0.00      
4 Πg 395 378 0.00      
5 Πu 296 283 0.44      
5 Πu 296 283 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 3112.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 2977.7 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 B1B95/3-21G
B
0.11549

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.593
C2 0.000 0.000 -0.593
F3 0.000 0.000 1.902
F4 0.000 0.000 -1.902

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.18631.30932.4956
C21.18632.49561.3093
F31.30932.49563.8050
F42.49561.30933.8050

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 B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.264      
2 C 0.264      
3 F -0.264      
4 F -0.264      


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 -19.805 0.000 0.000
y 0.000 -19.805 0.000
z 0.000 0.000 -21.573
Traceless
 xyz
x 0.884 0.000 0.000
y 0.000 0.884 0.000
z 0.000 0.000 -1.768
Polar
3z2-r2-3.536
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 0.902 0.000 0.000
y 0.000 0.902 0.000
z 0.000 0.000 4.386


<r2> (average value of r2) Å2
<r2> 82.109
(<r2>)1/2 9.061