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: MP2=FULL/6-31G

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 MP2=FULL/6-31G
 hartrees
Energy at 0K-274.795472
Energy at 298.15K-274.794111
HF Energy-274.355483
Nuclear repulsion energy91.371318
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 MP2=FULL/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 2362 2244 0.00      
2 Ag 724 688 0.00      
3 Ag 249 237 0.00      
4 Au 234 223 2.12      
5 Bu 1254 1191 153.25      
6 Bu 248 235 3.36      

Unscaled Zero Point Vibrational Energy (zpe) 2535.0 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 2408.5 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 MP2=FULL/6-31G
ABC
72.31793 0.11033 0.11016

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.077 0.606 0.000
C2 0.077 -0.606 0.000
F3 0.077 1.946 0.000
F4 -0.077 -1.946 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.22091.34922.5513
C21.22092.55131.3492
F31.34922.55133.8946
F42.55131.34923.8946

picture of difluoroacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 166.116 C2 C1 F3 166.116
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2=FULL/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.359      
2 C 0.359      
3 F -0.359      
4 F -0.359      


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