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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-1156.664244
Energy at 298.15K-1156.665631
HF Energy-1155.709828
Nuclear repulsion energy305.201939
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 MP2/6-31G(2df,p)
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 1161 1097 275.72 1.24 0.73 0.85
2 A1 684 646 14.51 6.09 0.00 0.01
3 A1 468 442 0.17 6.10 0.17 0.30
4 A1 266 251 0.00 2.11 0.64 0.78
5 A2 328 309 0.00 1.16 0.75 0.86
6 B1 927 876 400.42 2.13 0.75 0.86
7 B1 447 423 0.00 2.84 0.75 0.86
8 B2 1248 1178 187.57 0.42 0.75 0.86
9 B2 443 419 0.66 1.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2985.4 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2819.7 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 MP2/6-31G(2df,p)
ABC
0.13802 0.08798 0.07453

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.344
F2 0.000 1.073 1.116
F3 0.000 -1.073 1.116
Cl4 1.454 0.000 -0.651
Cl5 -1.454 0.000 -0.651

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.32221.32221.76171.7617
F21.32222.14682.52742.5274
F31.32222.14682.52742.5274
Cl41.76172.52742.52742.9077
Cl51.76172.52742.52742.9077

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 108.554 F2 C1 Cl4 109.253
F2 C1 Cl5 109.253 F3 C1 Cl4 109.253
F3 C1 Cl5 109.253 Cl4 C1 Cl5 111.230
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability