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: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-1156.434897
Energy at 298.15K 
HF Energy-1155.683349
Nuclear repulsion energy304.056173
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 MP3/6-31+G**
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 1187 1105 301.52      
2 A1 683 635 12.89      
3 A1 469 437 0.11      
4 A1 275 256 0.01      
5 A2 332 309 0.00      
6 B1 974 907 394.63      
7 B1 450 419 0.67      
8 B2 1262 1174 216.39      
9 B2 446 415 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 3038.9 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2827.7 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 MP3/6-31+G**
ABC
0.13742 0.08711 0.07406

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.337
F2 0.000 1.081 1.119
F3 0.000 -1.081 1.119
Cl4 1.461 0.000 -0.652
Cl5 -1.461 0.000 -0.652

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.33381.33381.76421.7642
F21.33382.16102.53732.5373
F31.33382.16102.53732.5373
Cl41.76422.53732.53732.9216
Cl51.76422.53732.53732.9216

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 108.213 F2 C1 Cl4 109.190
F2 C1 Cl5 109.190 F3 C1 Cl4 109.190
F3 C1 Cl5 109.190 Cl4 C1 Cl5 111.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability