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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-1194.415369
Energy at 298.15K-1194.415955
HF Energy-1193.523876
Nuclear repulsion energy352.050869
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 CCD/6-31+G**
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 1852 1745 129.79      
2 A1 1058 997 177.47      
3 A1 631 594 2.81      
4 A1 442 417 1.82      
5 A1 268 252 0.23      
6 A2 156 147 0.00      
7 B1 571 538 8.95      
8 B1 319 301 0.14      
9 B2 1367 1288 148.43      
10 B2 1037 977 112.02      
11 B2 462 436 0.27      
12 B2 191 180 2.82      

Unscaled Zero Point Vibrational Energy (zpe) 4176.7 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3935.7 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 CCD/6-31+G**
ABC
0.08520 0.07284 0.03927

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.091
C2 0.000 0.000 -0.240
F3 0.000 1.096 1.837
F4 0.000 -1.096 1.837
Cl5 0.000 1.475 -1.123
Cl6 0.000 -1.475 -1.123

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33121.32541.32542.66102.6610
C21.33122.34832.34831.71971.7197
F31.32542.34832.19112.98473.9210
F41.32542.34832.19113.92102.9847
Cl52.66101.71972.98473.92102.9510
Cl62.66101.71973.92102.98472.9510

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.907 C1 C2 Cl6 120.907
C2 C1 F3 124.250 C2 C1 F4 124.250
F3 C1 F4 111.500 Cl5 C2 Cl6 118.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability