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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-275.064199
Energy at 298.15K-275.063008
HF Energy-274.467453
Nuclear repulsion energy94.002351
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 CCD/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 2578 2429 0.00      
2 Σg 789 744 0.00      
3 Σu 1364 1285 294.25      
4 Πg 280 264 0.00      
4 Πg 280 264 0.00      
5 Πu 281 265 0.53      
5 Πu 281 265 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 2926.3 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 2757.4 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 CCD/6-31+G**
B
0.11574

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.597
C2 0.000 0.000 -0.597
F3 0.000 0.000 1.900
F4 0.000 0.000 -1.900

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.19301.30312.4961
C21.19302.49611.3031
F31.30312.49613.7993
F42.49611.30313.7993

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 CCD/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.402      
2 C 0.402      
3 F -0.402      
4 F -0.402      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


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