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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-697.474654
Energy at 298.15K-697.476925
HF Energy-696.831204
Nuclear repulsion energy167.280542
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/cc-pVDZ
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' 3198 3046 29.45      
2 A' 1348 1284 90.15      
3 A' 1143 1088 241.70      
4 A' 828 788 151.68      
5 A' 603 574 7.81      
6 A' 419 399 0.17      
7 A" 1403 1336 37.32      
8 A" 1188 1132 228.80      
9 A" 373 355 1.10      

Unscaled Zero Point Vibrational Energy (zpe) 5251.1 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 5001.7 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/cc-pVDZ
ABC
0.33788 0.16011 0.11561

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.566 -0.092 0.000
H2 -1.455 0.553 0.000
Cl3 0.885 0.928 0.000
F4 -0.566 -0.877 1.091
F5 -0.566 -0.877 -1.091

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.09791.77431.34381.3438
H21.09792.36982.00602.0060
Cl31.77432.36982.56032.5603
F41.34382.00602.56032.1816
F51.34382.00602.56032.1816

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 108.903 H2 C1 F4 110.077
H2 C1 Cl5 110.077 F3 C1 F4 109.619
F3 C1 Cl5 109.619 F4 C1 Cl5 108.534
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability