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: B1B95/6-31+G**

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 B1B95/6-31+G**
 hartrees
Energy at 0K-275.692701
Energy at 298.15K-275.691650
Nuclear repulsion energy94.754147
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 B1B95/6-31+G**
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 2577 2466 0.00      
2 Σg 808 773 0.00      
3 Σu 1391 1331 347.28      
4 Πg 328 313 0.00      
4 Πg 328 313 0.00      
5 Πu 288 276 0.05      
5 Πu 288 276 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 3004.1 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 2873.7 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 B1B95/6-31+G**
B
0.11752

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.596
C2 0.000 0.000 -0.596
F3 0.000 0.000 1.884
F4 0.000 0.000 -1.884

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.19161.28862.4802
C21.19162.48021.2886
F31.28862.48023.7688
F42.48021.28863.7688

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 B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.337      
2 C 0.337      
3 F -0.337      
4 F -0.337      


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 -20.291 0.000 0.000
y 0.000 -20.291 0.000
z 0.000 0.000 -21.341
Traceless
 xyz
x 0.525 0.000 0.000
y 0.000 0.525 0.000
z 0.000 0.000 -1.050
Polar
3z2-r2-2.099
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 1.912 0.000 0.000
y 0.000 1.912 0.000
z 0.000 0.000 5.093


<r2> (average value of r2) Å2
<r2> 81.070
(<r2>)1/2 9.004