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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: wB97X-D/cc-pVTZ

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 wB97X-D/cc-pVTZ
 hartrees
Energy at 0K-275.767949
Energy at 298.15K-275.766972
HF Energy-275.767949
Nuclear repulsion energy95.511558
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 wB97X-D/cc-pVTZ
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 2587 2474 0.00      
2 Σg 814 778 0.00      
3 Σu 1397 1336 349.34      
4 Πg 350 334 0.00      
4 Πg 350 334 0.00      
5 Πu 293 280 0.01      
5 Πu 293 280 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 3041.4 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 2907.6 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 wB97X-D/cc-pVTZ
B
0.11942

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.590
C2 0.000 0.000 -0.590
F3 0.000 0.000 1.870
F4 0.000 0.000 -1.870

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.17991.28042.4603
C21.17992.46031.2804
F31.28042.46033.7407
F42.46031.28043.7407

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 wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.072      
2 C 0.072      
3 F -0.072      
4 F -0.072      


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 -20.138 0.000 0.000
y 0.000 -20.138 0.000
z 0.000 0.000 -20.422
Traceless
 xyz
x 0.142 0.000 0.000
y 0.000 0.142 0.000
z 0.000 0.000 -0.284
Polar
3z2-r2-0.567
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 2.073 0.000 0.000
y 0.000 2.073 0.000
z 0.000 0.000 4.845


<r2> (average value of r2) Å2
<r2> 79.731
(<r2>)1/2 8.929