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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: MP2=FULL/6-31G**

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/6-31G**
 hartrees
Energy at 0K-1156.448050
Energy at 298.15K-1156.449443
HF Energy-1155.682957
Nuclear repulsion energy304.032727
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/6-31G**
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 1155 1079 306.84 0.98 0.65 0.79
2 A1 675 631 13.75 4.70 0.00 0.00
3 A1 466 435 0.00 6.60 0.24 0.39
4 A1 276 257 0.01 3.20 0.67 0.80
5 A2 330 308 0.00 1.69 0.75 0.86
6 B1 957 894 420.39 1.72 0.75 0.86
7 B1 447 418 0.19 3.39 0.75 0.86
8 B2 1225 1144 219.19 0.32 0.75 0.86
9 B2 445 415 1.08 2.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2986.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2791.0 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=FULL/6-31G**
ABC
0.13701 0.08723 0.07423

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.326
F2 0.000 1.083 1.119
F3 0.000 -1.083 1.119
Cl4 1.458 0.000 -0.650
Cl5 -1.458 0.000 -0.650

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.34281.34281.75451.7545
F21.34282.16682.53582.5358
F31.34282.16682.53582.5358
Cl41.75452.53582.53582.9158
Cl51.75452.53582.53582.9158

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.576 F2 C1 Cl4 109.190
F2 C1 Cl5 109.190 F3 C1 Cl4 109.190
F3 C1 Cl5 109.190 Cl4 C1 Cl5 112.386
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability