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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-1057.534424
Energy at 298.15K-1057.536453
HF Energy-1056.915360
Nuclear repulsion energy211.241323
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 MP2/6-311G*
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' 3211 3051 8.81      
2 A' 1387 1318 24.35      
3 A' 1124 1068 199.09      
4 A' 768 730 42.43      
5 A' 472 448 1.54      
6 A' 294 279 0.06      
7 A" 1336 1270 70.60      
8 A" 846 804 257.84      
9 A" 382 363 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 4909.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 4665.6 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 MP2/6-311G*
ABC
0.23410 0.10905 0.07785

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.176 0.515 0.000
H2 -1.078 1.121 0.000
F3 0.901 1.318 0.000
Cl4 -0.176 -0.473 1.463
Cl5 -0.176 -0.473 -1.463

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08721.34371.76531.7653
H21.08721.98872.34452.3445
F31.34371.98872.55142.5514
Cl41.76532.34452.55142.9267
Cl51.76532.34452.55142.9267

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.333 H2 C1 Cl4 108.190
H2 C1 Cl5 108.190 F3 C1 Cl4 109.548
F3 C1 Cl5 109.548 Cl4 C1 Cl5 111.981
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability