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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: MP2=FULL/cc-pCVTZ

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=FULL/cc-pCVTZ
 hartrees
Energy at 0K-1157.746640
Energy at 298.15K 
HF Energy-1155.859829
Nuclear repulsion energy305.660740
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=FULL/cc-pCVTZ
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 1133 1078 295.00 1.35 0.74 0.85
2 A1 683 649 11.76 5.69 0.00 0.00
3 A1 469 446 0.12 5.85 0.19 0.32
4 A1 268 255 0.05 2.25 0.66 0.80
5 A2 328 312 0.00 1.26 0.75 0.86
6 B1 933 887 396.73 2.37 0.75 0.86
7 B1 448 427 0.00 3.16 0.75 0.86
8 B2 1197 1138 207.41 0.49 0.75 0.86
9 B2 448 426 0.29 1.48 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2953.3 cm-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 2808.8 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=FULL/cc-pCVTZ
ABC
0.13785 0.08854 0.07494

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.336
F2 0.000 1.075 1.117
F3 0.000 -1.075 1.117
Cl4 1.447 0.000 -0.651
Cl5 -1.447 0.000 -0.651

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.32891.32891.75161.7516
F21.32892.14922.52522.5252
F31.32892.14922.52522.5252
Cl41.75162.52522.52522.8948
Cl51.75162.52522.52522.8948

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.918 F2 C1 Cl4 109.350
F2 C1 Cl5 109.350 F3 C1 Cl4 109.350
F3 C1 Cl5 109.350 Cl4 C1 Cl5 111.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability