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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-1057.564262
Energy at 298.15K-1057.566276
HF Energy-1056.934549
Nuclear repulsion energy210.620983
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/TZVP
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' 3219 3052 5.00      
2 A' 1376 1304 24.03      
3 A' 1110 1052 206.68      
4 A' 761 721 43.56      
5 A' 470 445 1.62      
6 A' 286 271 0.10      
7 A" 1315 1247 73.29      
8 A" 837 793 234.93      
9 A" 378 359 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 4875.9 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4621.9 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/TZVP
ABC
0.23290 0.10832 0.07736

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.179 0.517 0.000
H2 -1.068 1.136 0.000
F3 0.913 1.312 0.000
Cl4 -0.179 -0.472 1.467
Cl5 -0.179 -0.472 -1.467

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08351.35091.76951.7695
H21.08351.98912.35162.3516
F31.35091.98912.55512.5551
Cl41.76952.35162.55512.9347
Cl51.76952.35162.55512.9347

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.096 H2 C1 Cl4 108.628
H2 C1 Cl5 108.628 F3 C1 Cl4 109.202
F3 C1 Cl5 109.202 Cl4 C1 Cl5 112.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability