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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: B3LYP/LANL2DZ

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 B3LYP/LANL2DZ
 hartrees
Energy at 0K-275.740759
Energy at 298.15K-275.739597
Nuclear repulsion energy92.682156
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 B3LYP/LANL2DZ
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 2540 2442 0.00      
2 Σg 738 710 0.00      
3 Σu 1284 1234 210.46      
4 Πg 323 310 0.00      
4 Πg 323 310 0.00      
5 Πu 265 254 0.55      
5 Πu 265 254 0.55      

Unscaled Zero Point Vibrational Energy (zpe) 2868.6 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 2757.3 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 B3LYP/LANL2DZ
B
0.11258

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.600
C2 0.000 0.000 -0.600
F3 0.000 0.000 1.927
F4 0.000 0.000 -1.927

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.20011.32692.5270
C21.20012.52701.3269
F31.32692.52703.8540
F42.52701.32693.8540

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 B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.143      
2 C 0.143      
3 F -0.143      
4 F -0.143      


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 -20.239 0.000 0.000
y 0.000 -20.239 0.000
z 0.000 0.000 -23.383
Traceless
 xyz
x 1.572 0.000 0.000
y 0.000 1.572 0.000
z 0.000 0.000 -3.144
Polar
3z2-r2-6.289
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 1.217 0.000 0.000
y 0.000 1.217 0.000
z 0.000 0.000 4.832


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