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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: CCSD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-1156.700204
Energy at 298.15K 
HF Energy-1155.710021
Nuclear repulsion energy305.149203
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 CCSD/6-31G(2df,p)
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 1189 1124 270.94      
2 A1 689 652 13.10      
3 A1 471 445 0.02      
4 A1 266 252 0.00      
5 A2 330 312 0.00      
6 B1 948 897 374.62      
7 B1 449 425 0.14      
8 B2 1277 1207 186.30      
9 B2 444 420 0.76      

Unscaled Zero Point Vibrational Energy (zpe) 3031.3 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 2866.1 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 CCSD/6-31G(2df,p)
ABC
0.13848 0.08774 0.07433

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.343
F2 0.000 1.070 1.115
F3 0.000 -1.070 1.115
Cl4 1.458 0.000 -0.651
Cl5 -1.458 0.000 -0.651

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.31941.31941.76411.7641
F21.31942.14062.52702.5270
F31.31942.14062.52702.5270
Cl41.76412.52702.52702.9153
Cl51.76412.52702.52702.9153

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 108.425 F2 C1 Cl4 109.230
F2 C1 Cl5 109.230 F3 C1 Cl4 109.230
F3 C1 Cl5 109.230 Cl4 C1 Cl5 111.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability