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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-1142.749220
Energy at 298.15K-1142.750180
HF Energy-1142.632422
Nuclear repulsion energy290.173681
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/STO-3G
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 1231 1094 182.09 4.15 0.33 0.50
2 A1 659 586 26.60 7.70 0.01 0.03
3 A1 437 388 0.23 6.94 0.27 0.42
4 A1 240 214 1.70 4.01 0.69 0.81
5 A2 293 261 0.00 2.32 0.75 0.86
6 B1 940 835 281.81 7.57 0.75 0.86
7 B1 418 371 1.14 4.58 0.75 0.86
8 B2 1387 1233 117.41 0.01 0.75 0.86
9 B2 404 359 10.78 2.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3004.7 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 2670.9 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/STO-3G
ABC
0.12398 0.07996 0.06710

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.392
F2 0.000 1.121 1.178
F3 0.000 -1.121 1.178
Cl4 1.527 0.000 -0.693
Cl5 -1.527 0.000 -0.693

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.36971.36971.87311.8731
F21.36972.24262.66292.6629
F31.36972.24262.66292.6629
Cl41.87312.66292.66293.0537
Cl51.87312.66292.66293.0537

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 109.905 F2 C1 Cl4 109.429
F2 C1 Cl5 109.429 F3 C1 Cl4 109.429
F3 C1 Cl5 109.429 Cl4 C1 Cl5 109.206
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability