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 CFClCFCl (cis-1,2-dichloro-1,2-difluoroethylene)

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-1194.232560
Energy at 298.15K-1194.233289
HF Energy-1193.504256
Nuclear repulsion energy353.400065
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 CID/6-31G*
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 1914 1768 12.40      
2 A1 1279 1182 314.37      
3 A1 604 558 0.36      
4 A1 350 324 3.02      
5 A1 178 164 1.40      
6 A2 599 553 0.00      
7 A2 160 148 0.00      
8 B1 374 345 2.23      
9 B2 1325 1224 24.99      
10 B2 1031 952 191.61      
11 B2 460 425 0.28      
12 B2 439 406 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 4356.2 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 4023.8 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 CID/6-31G*
ABC
0.10437 0.06255 0.03911

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.660 0.402
C2 0.000 -0.660 0.402
F3 0.000 1.311 1.558
F4 0.000 -1.311 1.558
Cl5 0.000 1.665 -0.967
Cl6 0.000 -1.665 -0.967

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.32001.32632.28451.69842.6980
C21.32002.28451.32632.69801.6984
F31.32632.28452.62122.54983.9024
F42.28451.32632.62123.90242.5498
Cl51.69842.69802.54983.90243.3293
Cl62.69801.69843.90242.54983.3293

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 119.377 C1 C2 Cl6 126.265
C2 C1 F3 119.377 C2 C1 Cl5 126.265
F3 C1 Cl5 114.358 F4 C2 Cl6 114.358
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability