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 CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-1194.649386
Energy at 298.15K-1194.649963
HF Energy-1193.632814
Nuclear repulsion energy351.477984
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 MP4/6-311G**
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 1772 1718        
2 A1 1035 1004        
3 A1 626 607        
4 A1 437 424        
5 A1 267 258        
6 A2 155 150        
7 B1 573 556        
8 B1 323 314        
9 B2 1343 1302        
10 B2 1002 972        
11 B2 459 445        
12 B2 188 182        

Unscaled Zero Point Vibrational Energy (zpe) 4089.5 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 3965.6 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 MP4/6-311G**
ABC
0.08495 0.07246 0.03911

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.103
C2 0.000 0.000 -0.239
F3 0.000 1.093 1.840
F4 0.000 -1.093 1.840
Cl5 0.000 1.479 -1.126
Cl6 0.000 -1.479 -1.126

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.34221.31831.31832.67542.6754
C21.34222.34902.34901.72491.7249
F31.31832.34902.18592.99153.9263
F41.31832.34902.18593.92632.9915
Cl52.67541.72492.99153.92632.9587
Cl62.67541.72493.92632.99152.9587

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.949 C1 C2 Cl6 120.949
C2 C1 F3 123.999 C2 C1 F4 123.999
F3 C1 F4 112.003 Cl5 C2 Cl6 118.101
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability