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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: MP2=FULL/Sadlej_pVTZ

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/Sadlej_pVTZ
 hartrees
Energy at 0K-1156.770479
Energy at 298.15K 
HF Energy-1155.818639
Nuclear repulsion energy302.347850
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/Sadlej_pVTZ
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 1111 1111 287.46 2.97 0.43 0.60
2 A1 667 667 10.15 10.34 0.01 0.01
3 A1 458 458 0.06 7.85 0.12 0.21
4 A1 264 264 0.07 1.64 0.57 0.73
5 A2 321 321 0.00 0.88 0.75 0.86
6 B1 916 916 380.29 3.06 0.75 0.86
7 B1 439 439 0.05 2.55 0.75 0.86
8 B2 1169 1169 200.39 1.37 0.75 0.86
9 B2 435 435 0.13 0.80 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2889.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2889.7 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=FULL/Sadlej_pVTZ
ABC
0.13562 0.08633 0.07305

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.341
F2 0.000 1.081 1.128
F3 0.000 -1.081 1.128
Cl4 1.469 0.000 -0.657
Cl5 -1.469 0.000 -0.657

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.33671.33671.77601.7760
F21.33672.16212.55162.5516
F31.33672.16212.55162.5516
Cl41.77602.55162.55162.9375
Cl51.77602.55162.55162.9375

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.941 F2 C1 Cl4 109.309
F2 C1 Cl5 109.309 F3 C1 Cl4 109.309
F3 C1 Cl5 109.309 Cl4 C1 Cl5 111.587
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability