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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: MP2/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 MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-275.145690
Energy at 298.15K-275.144346
HF Energy-274.488323
Nuclear repulsion energy93.551596
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/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 2464 2363 0.00      
2 Σg 762 730 0.00      
3 Σu 1333 1278 299.76      
4 Πg 232 223 0.00      
4 Πg 232 223 0.00      
5 Πu 270 259 0.02      
5 Πu 270 259 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 2781.7 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2667.7 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/aug-cc-pVDZ
B
0.11450

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.606
C2 0.000 0.000 -0.606
F3 0.000 0.000 1.909
F4 0.000 0.000 -1.909

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.21271.30222.5149
C21.21272.51491.3022
F31.30222.51493.8171
F42.51491.30223.8171

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 MP2/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.503      
2 C 0.503      
3 F -0.503      
4 F -0.503      


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