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All results from a given calculation for CFClCFCl (cis-1,2-dichloro-1,2-difluoroethylene)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-1194.627303
Energy at 298.15K-1194.627890
HF Energy-1193.533232
Nuclear repulsion energy353.523010
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 MP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1770 1672 18.27      
2 A1 1224 1156 283.85      
3 A1 584 551 0.75      
4 A1 330 311 2.34      
5 A1 169 159 1.20      
6 A2 549 519 0.00      
7 A2 151 142 0.00      
8 B1 355 336 0.70      
9 B2 1261 1191 24.72      
10 B2 984 930 152.28      
11 B2 438 414 0.32      
12 B2 422 399 0.54      

Unscaled Zero Point Vibrational Energy (zpe) 4118.4 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3889.9 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 MP2/6-31G(2df,p)
ABC
0.10309 0.06347 0.03928

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.669 0.419
C2 0.000 -0.669 0.419
F3 0.000 1.331 1.563
F4 0.000 -1.331 1.563
Cl5 0.000 1.637 -0.975
Cl6 0.000 -1.637 -0.975

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33831.32112.30411.69802.6956
C21.33832.30411.32112.69561.6980
F31.32112.30412.66272.55633.9058
F42.30411.32112.66273.90582.5563
Cl51.69802.69562.55633.90583.2749
Cl62.69561.69803.90582.55633.2749

picture of cis-1,2-dichloro-1,2-difluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 120.082 C1 C2 Cl6 124.770
C2 C1 F3 120.082 C2 C1 Cl5 124.770
F3 C1 Cl5 115.149 F4 C2 Cl6 115.149
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability