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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-697.114713
Energy at 298.15K-697.116716
HF Energy-696.737796
Nuclear repulsion energy159.693252
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/SDD
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' 3237 3125 17.09      
2 A' 1310 1265 68.20      
3 A' 986 952 198.34      
4 A' 738 712 122.04      
5 A' 513 495 10.30      
6 A' 363 350 1.57      
7 A" 1323 1278 13.44      
8 A" 1009 974 226.07      
9 A" 326 315 1.98      

Unscaled Zero Point Vibrational Energy (zpe) 4902.5 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 4732.4 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/SDD
ABC
0.30641 0.14633 0.10538

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.593 -0.077 0.000
H2 -1.497 0.537 0.000
Cl3 0.926 0.970 0.000
F4 -0.593 -0.920 1.146
F5 -0.593 -0.920 -1.146

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.09251.84491.42261.4226
H21.09252.46122.06232.0623
Cl31.84492.46122.68182.6818
F41.42262.06232.68182.2917
F51.42262.06232.68182.2917

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 111.242 H2 C1 F4 109.458
H2 C1 Cl5 109.458 F3 C1 F4 109.645
F3 C1 Cl5 109.645 F4 C1 Cl5 107.307
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability