return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: B3LYP/aug-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 B3LYP/aug-cc-pVDZ
 hartrees
Energy at 0K-275.780080
Energy at 298.15K-275.778798
Nuclear repulsion energy94.461176
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/aug-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 2554 2478 0.00      
2 Σg 786 763 0.00      
3 Σu 1349 1309 327.42      
4 Πg 248 241 0.00      
4 Πg 248 241 0.00      
5 Πu 274 266 0.01      
5 Πu 274 266 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 2866.1 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 2781.3 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/aug-cc-pVDZ
B
0.11679

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.598
C2 0.000 0.000 -0.598
F3 0.000 0.000 1.890
F4 0.000 0.000 -1.890

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.19561.29242.4881
C21.19562.48811.2924
F31.29242.48813.7805
F42.48811.29243.7805

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/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.320      
2 C 0.320      
3 F -0.320      
4 F -0.320      


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 -20.494 0.000 0.000
y 0.000 -20.494 0.000
z 0.000 0.000 -21.298
Traceless
 xyz
x 0.402 0.000 0.000
y 0.000 0.402 0.000
z 0.000 0.000 -0.803
Polar
3z2-r2-1.606
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 2.702 0.000 0.000
y 0.000 2.702 0.000
z 0.000 0.000 5.221


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