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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-1057.418418
Energy at 298.15K-1057.420432
HF Energy-1056.828366
Nuclear repulsion energy211.207166
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=FULL/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 3044 7.50      
2 A' 1383 1303 23.31      
3 A' 1135 1069 173.91      
4 A' 776 731 43.09      
5 A' 469 442 2.03      
6 A' 292 275 0.24      
7 A" 1344 1267 70.22      
8 A" 855 806 237.16      
9 A" 376 354 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 4930.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4645.7 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 MP2=FULL/6-31G*
ABC
0.23332 0.10932 0.07796

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.178 0.518 0.000
H2 -1.082 1.124 0.000
F3 0.913 1.314 0.000
Cl4 -0.178 -0.472 1.460
Cl5 -0.178 -0.472 -1.460

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08871.35111.76411.7641
H21.08872.00412.34492.3449
F31.35112.00412.55252.5525
Cl41.76412.34492.55252.9202
Cl51.76412.34492.55252.9202

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.992 H2 C1 Cl4 108.225
H2 C1 Cl5 108.225 F3 C1 Cl4 109.328
F3 C1 Cl5 109.328 Cl4 C1 Cl5 111.721
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability