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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2/CEP-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/CEP-31G
 hartrees
Energy at 0K-59.448313
Energy at 298.15K-59.450091
HF Energy-59.192955
Nuclear repulsion energy60.715384
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/CEP-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' 3221 3112 13.05      
2 A' 1285 1242 20.77      
3 A' 956 924 179.56      
4 A' 683 660 44.07      
5 A' 411 397 3.16      
6 A' 261 252 0.40      
7 A" 1269 1226 64.46      
8 A" 771 745 196.47      
9 A" 333 322 2.01      

Unscaled Zero Point Vibrational Energy (zpe) 4595.2 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 4440.3 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/CEP-31G
ABC
0.21162 0.09790 0.07005

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.196 0.535 0.000
H2 -1.072 1.202 0.000
F3 0.988 1.361 0.000
Cl4 -0.196 -0.490 1.543
Cl5 -0.196 -0.490 -1.543

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.10121.44291.85291.8529
H21.10122.06632.45212.4521
F31.44292.06632.68472.6847
Cl41.85292.45212.68473.0867
Cl51.85292.45212.68473.0867

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 107.865 H2 C1 Cl4 109.571
H2 C1 Cl5 109.571 F3 C1 Cl4 108.449
F3 C1 Cl5 108.449 Cl4 C1 Cl5 112.804
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability