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All results from a given calculation for CHFCl2 (fluorodichloromethane)

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 CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-1057.391119
Energy at 298.15K-1057.393129
HF Energy-1056.828264
Nuclear repulsion energy211.005115
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 A' 3231 3047 7.46      
2 A' 1382 1303 23.40      
3 A' 1133 1068 174.09      
4 A' 776 732 43.35      
5 A' 468 442 2.04      
6 A' 291 275 0.24      
7 A" 1345 1268 70.74      
8 A" 855 806 237.91      
9 A" 374 353 0.60      

Unscaled Zero Point Vibrational Energy (zpe) 4927.1 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 4646.3 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
0.23291 0.10910 0.07781

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.178 0.518 0.000
H2 -1.083 1.124 0.000
F3 0.913 1.316 0.000
Cl4 -0.178 -0.473 1.462
Cl5 -0.178 -0.473 -1.462

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08901.35241.76571.7657
H21.08902.00542.34622.3462
F31.35242.00542.55502.5550
Cl41.76572.34622.55502.9235
Cl51.76572.34622.55502.9235

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.984 H2 C1 Cl4 108.198
H2 C1 Cl5 108.198 F3 C1 Cl4 109.339
F3 C1 Cl5 109.339 Cl4 C1 Cl5 111.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability