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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: QCISD/cc-pVDZ

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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-275.105841
Energy at 298.15K-275.104675
HF Energy-274.473544
Nuclear repulsion energy93.951401
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 QCISD/cc-pVDZ
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 2548 2444 0.00      
2 Σg 784 752 0.00      
3 Σu 1358 1303 291.73      
4 Πg 286 274 0.00      
4 Πg 286 274 0.00      
5 Πu 283 272 0.37      
5 Πu 283 272 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 2914.2 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2795.9 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 QCISD/cc-pVDZ
B
0.11551

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.602
C2 0.000 0.000 -0.602
F3 0.000 0.000 1.900
F4 0.000 0.000 -1.900

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.20431.29832.5026
C21.20432.50261.2983
F31.29832.50263.8009
F42.50261.29833.8009

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 QCISD/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.146      
2 C 0.146      
3 F -0.146      
4 F -0.146      


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