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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: B3LYP/SDD

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/SDD
 hartrees
Energy at 0K-275.741480
Energy at 298.15K-275.740319
Nuclear repulsion energy92.705056
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/SDD
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 2538 2440 0.00      
2 Σg 737 709 0.00      
3 Σu 1284 1234 212.87      
4 Πg 323 310 0.00      
4 Πg 323 310 0.00      
5 Πu 265 255 0.53      
5 Πu 265 255 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 2867.3 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 2756.4 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 B3LYP/SDD
B
0.11264

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

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 1.926
F4 0.000 0.000 -1.926

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.20011.32652.5265
C21.20012.52651.3265
F31.32652.52653.8530
F42.52651.32653.8530

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/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.141      
2 C 0.141      
3 F -0.141      
4 F -0.141      


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 -20.238 0.000 0.000
y 0.000 -20.238 0.000
z 0.000 0.000 -23.356
Traceless
 xyz
x 1.559 0.000 0.000
y 0.000 1.559 0.000
z 0.000 0.000 -3.119
Polar
3z2-r2-6.237
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 1.238 0.000 0.000
y 0.000 1.238 0.000
z 0.000 0.000 4.838


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