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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-1156.417963
Energy at 298.15K-1156.419349
HF Energy-1155.682751
Nuclear repulsion energy303.732371
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 MP2/6-31G**
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 1153 1080 307.27 1.00 0.65 0.79
2 A1 674 631 13.62 4.75 0.00 0.00
3 A1 464 435 0.01 6.65 0.25 0.39
4 A1 275 257 0.01 3.20 0.67 0.80
5 A2 328 307 0.00 1.69 0.75 0.86
6 B1 957 896 420.93 1.73 0.75 0.86
7 B1 446 418 0.18 3.42 0.75 0.86
8 B2 1222 1145 219.48 0.32 0.75 0.86
9 B2 443 415 1.09 2.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2981.3 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 2792.0 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 MP2/6-31G**
ABC
0.13671 0.08707 0.07409

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.326
F2 0.000 1.085 1.121
F3 0.000 -1.085 1.121
Cl4 1.459 0.000 -0.651
Cl5 -1.459 0.000 -0.651

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.34431.34431.75621.7562
F21.34432.16912.53842.5384
F31.34432.16912.53842.5384
Cl41.75622.53842.53842.9183
Cl51.75622.53842.53842.9183

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.565 F2 C1 Cl4 109.195
F2 C1 Cl5 109.195 F3 C1 Cl4 109.195
F3 C1 Cl5 109.195 Cl4 C1 Cl5 112.378
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability