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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: MP2=FULL/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-1156.635808
Energy at 298.15K-1156.637165
HF Energy-1155.766324
Nuclear repulsion energy302.444671
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/daug-cc-pVDZ
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 1089 1089 280.54 2.46 0.56 0.72
2 A1 658 658 8.13 10.51 0.01 0.01
3 A1 458 458 0.01 6.86 0.13 0.23
4 A1 268 268 0.12 1.60 0.58 0.73
5 A2 325 325 0.00 0.91 0.75 0.86
6 B1 920 920 370.00 2.66 0.75 0.86
7 B1 442 442 0.08 2.47 0.75 0.86
8 B2 1135 1135 197.48 1.68 0.75 0.86
9 B2 440 440 0.04 0.88 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2866.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2866.8 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/daug-cc-pVDZ
ABC
0.13510 0.08656 0.07352

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.331
F2 0.000 1.090 1.128
F3 0.000 -1.090 1.128
Cl4 1.463 0.000 -0.655
Cl5 -1.463 0.000 -0.655

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.34961.34961.76441.7644
F21.34962.17942.55072.5507
F31.34962.17942.55072.5507
Cl41.76442.55072.55072.9254
Cl51.76442.55072.55072.9254

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.694 F2 C1 Cl4 109.265
F2 C1 Cl5 109.265 F3 C1 Cl4 109.265
F3 C1 Cl5 109.265 Cl4 C1 Cl5 111.990
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability