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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-1156.017118
Energy at 298.15K-1156.018094
HF Energy-1155.580513
Nuclear repulsion energy288.662510
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/SDD
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 977 943 276.24 2.29 0.64 0.78
2 A1 568 548 12.27 6.99 0.00 0.00
3 A1 397 383 0.13 10.59 0.27 0.42
4 A1 241 233 0.00 6.10 0.69 0.82
5 A2 288 278 0.00 3.27 0.75 0.86
6 B1 833 804 308.76 2.64 0.75 0.86
7 B1 389 376 1.46 6.22 0.75 0.86
8 B2 1017 982 235.08 0.63 0.75 0.86
9 B2 386 372 2.19 4.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2548.1 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2459.7 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 MP2/SDD
ABC
0.12409 0.07841 0.06682

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.332
F2 0.000 1.139 1.178
F3 0.000 -1.139 1.178
Cl4 1.539 0.000 -0.682
Cl5 -1.539 0.000 -0.682

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.41871.41871.84331.8433
F21.41872.27762.66952.6695
F31.41872.27762.66952.6695
Cl41.84332.66952.66953.0787
Cl51.84332.66952.66953.0787

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 106.781 F2 C1 Cl4 109.151
F2 C1 Cl5 109.151 F3 C1 Cl4 109.151
F3 C1 Cl5 109.151 Cl4 C1 Cl5 113.252
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability