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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-1195.880014
Energy at 298.15K-1195.880582
HF Energy-1195.517188
Nuclear repulsion energy351.335993
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 B2PLYP=FULL/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 1763 1763 16.34      
2 A1 1175 1175 349.39      
3 A1 568 568 0.92      
4 A1 336 336 2.89      
5 A1 173 173 1.38      
6 A2 548 548 0.00      
7 A2 148 148 0.00      
8 B1 347 347 0.38      
9 B2 1215 1215 25.71      
10 B2 965 965 192.95      
11 B2 435 435 0.14      
12 B2 421 421 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 4045.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4045.6 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 B2PLYP=FULL/6-311G**
ABC
0.10268 0.06214 0.03871

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.667 0.414
C2 0.000 -0.667 0.414
F3 0.000 1.330 1.568
F4 0.000 -1.330 1.568
Cl5 0.000 1.663 -0.976
Cl6 0.000 -1.663 -0.976

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33401.33072.30621.71042.7134
C21.33402.30621.33072.71341.7104
F31.33072.30622.65962.56603.9282
F42.30621.33072.65963.92822.5660
Cl51.71042.71342.56603.92823.3261
Cl62.71341.71043.92822.56603.3261

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 119.876 C1 C2 Cl6 125.617
C2 C1 F3 119.876 C2 C1 Cl5 125.617
F3 C1 Cl5 114.507 F4 C2 Cl6 114.507
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability