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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP2/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-1180.165576
Energy at 298.15K-1180.165677
HF Energy-1179.984593
Nuclear repulsion energy340.098592
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 MP2/STO-3G
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 1791 1561 36.17      
2 A1 1102 961 70.37      
3 A1 608 530 6.53      
4 A1 418 364 1.49      
5 A1 235 205 1.10      
6 A2 157 137 0.00      
7 B1 535 466 7.52      
8 B1 298 260 1.62      
9 B2 1504 1311 20.68      
10 B2 1115 972 80.43      
11 B2 457 398 0.24      
12 B2 151 132 1.62      

Unscaled Zero Point Vibrational Energy (zpe) 4184.7 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 3648.6 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 MP2/STO-3G
ABC
0.07836 0.06894 0.03667

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.136
C2 0.000 0.000 -0.238
F3 0.000 1.138 1.884
F4 0.000 -1.138 1.884
Cl5 0.000 1.540 -1.156
Cl6 0.000 -1.540 -1.156

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.37391.36191.36192.76142.7614
C21.37392.40822.40821.79321.7932
F31.36192.40822.27533.06714.0517
F41.36192.40822.27534.05173.0671
Cl52.76141.79323.06714.05173.0808
Cl62.76141.79324.05173.06713.0808

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.790 C1 C2 Cl6 120.790
C2 C1 F3 123.350 C2 C1 F4 123.350
F3 C1 F4 113.301 Cl5 C2 Cl6 118.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability