return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: QCISD/cc-pCVTZ

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-pCVTZ
 hartrees
Energy at 0K-1156.941590
Energy at 298.15K 
HF Energy-1155.859901
Nuclear repulsion energy304.965336
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-pCVTZ
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 1161 1161 289.12      
2 A1 685 685 11.20      
3 A1 469 469 0.02      
4 A1 267 267 0.03      
5 A2 329 329 0.00      
6 B1 947 947 373.88      
7 B1 448 448 0.11      
8 B2 1229 1229 206.59      
9 B2 446 446 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 2990.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2990.9 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 QCISD/cc-pCVTZ
ABC
0.13791 0.08786 0.07436

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.337
F2 0.000 1.073 1.118
F3 0.000 -1.073 1.118
Cl4 1.456 0.000 -0.651
Cl5 -1.456 0.000 -0.651

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.32681.32681.75941.7594
F21.32682.14512.52982.5298
F31.32682.14512.52982.5298
Cl41.75942.52982.52982.9110
Cl51.75942.52982.52982.9110

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.879 F2 C1 Cl4 109.311
F2 C1 Cl5 109.311 F3 C1 Cl4 109.311
F3 C1 Cl5 109.311 Cl4 C1 Cl5 111.638
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability