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

using model chemistry: MP3=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-1194.502848
Energy at 298.15K-1194.503474
HF Energy-1193.562028
Nuclear repulsion energy350.774575
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 MP3=FULL/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 A1 1822 1713 16.71      
2 A1 1226 1152 315.05      
3 A1 580 545 0.24      
4 A1 335 315 2.73      
5 A1 172 161 1.39      
6 A2 567 533 0.00      
7 A2 151 142 0.00      
8 B1 360 339 1.11      
9 B2 1277 1201 27.47      
10 B2 985 926 181.27      
11 B2 440 414 0.22      
12 B2 424 399 0.74      

Unscaled Zero Point Vibrational Energy (zpe) 4168.8 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 3919.9 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 MP3=FULL/cc-pVDZ
ABC
0.10207 0.06211 0.03862

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.670 0.420
C2 0.000 -0.670 0.420
F3 0.000 1.338 1.571
F4 0.000 -1.338 1.571
Cl5 0.000 1.660 -0.980
Cl6 0.000 -1.660 -0.980

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.34101.32982.31421.71452.7185
C21.34102.31421.32982.71851.7145
F31.32982.31422.67522.57113.9357
F42.31421.32982.67523.93572.5711
Cl51.71452.71852.57113.93573.3192
Cl62.71851.71453.93572.57113.3192

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 120.111 C1 C2 Cl6 125.232
C2 C1 F3 120.111 C2 C1 Cl5 125.232
F3 C1 Cl5 114.657 F4 C2 Cl6 114.657
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability