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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: QCISD/cc-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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-1156.922363
Energy at 298.15K 
HF Energy-1155.856708
Nuclear repulsion energy304.554028
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 QCISD/cc-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 1162 1111 293.20      
2 A1 684 654 11.43      
3 A1 468 447 0.02      
4 A1 266 254 0.03      
5 A2 329 314 0.00      
6 B1 945 903 375.11      
7 B1 447 427 0.11      
8 B2 1233 1179 211.56      
9 B2 445 425 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 2989.2 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 2856.2 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 QCISD/cc-pVTZ
ABC
0.13765 0.08757 0.07411

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.339
F2 0.000 1.073 1.119
F3 0.000 -1.073 1.119
Cl4 1.458 0.000 -0.652
Cl5 -1.458 0.000 -0.652

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.32681.32681.76331.7633
F21.32682.14612.53312.5331
F31.32682.14612.53312.5331
Cl41.76332.53312.53312.9167
Cl51.76332.53312.53312.9167

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.954 F2 C1 Cl4 109.304
F2 C1 Cl5 109.304 F3 C1 Cl4 109.304
F3 C1 Cl5 109.304 Cl4 C1 Cl5 111.596
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability