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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: MP2/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-1156.896689
Energy at 298.15K 
HF Energy-1155.858690
Nuclear repulsion energy305.046654
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/cc-pV(T+d)Z
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 1131 1077 297.26 1.39 0.74 0.85
2 A1 680 648 11.75 5.60 0.00 0.00
3 A1 467 445 0.12 5.81 0.20 0.33
4 A1 267 254 0.05 2.28 0.66 0.80
5 A2 327 311 0.00 1.27 0.75 0.86
6 B1 930 886 397.13 2.44 0.75 0.86
7 B1 447 426 0.00 3.18 0.75 0.86
8 B2 1195 1139 210.22 0.55 0.75 0.86
9 B2 446 425 0.29 1.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2944.9 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2805.0 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/cc-pV(T+d)Z
ABC
0.13734 0.08816 0.07463

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.336
F2 0.000 1.077 1.119
F3 0.000 -1.077 1.119
Cl4 1.451 0.000 -0.652
Cl5 -1.451 0.000 -0.652

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.33131.33131.75531.7553
F21.33132.15312.53012.5301
F31.33132.15312.53012.5301
Cl41.75532.53012.53012.9013
Cl51.75532.53012.53012.9013

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.928 F2 C1 Cl4 109.343
F2 C1 Cl5 109.343 F3 C1 Cl4 109.343
F3 C1 Cl5 109.343 Cl4 C1 Cl5 111.469
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability