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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-1057.423544
Energy at 298.15K-1057.425546
HF Energy-1056.828184
Nuclear repulsion energy210.593669
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 QCISD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3204 3051 9.24      
2 A' 1380 1314 24.45      
3 A' 1144 1090 171.87      
4 A' 769 732 40.57      
5 A' 466 444 2.15      
6 A' 289 275 0.29      
7 A" 1336 1272 70.36      
8 A" 854 813 219.36      
9 A" 374 356 0.83      

Unscaled Zero Point Vibrational Energy (zpe) 4907.1 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4673.1 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 QCISD/6-31G*
ABC
0.23257 0.10848 0.07747

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.178 0.518 0.000
H2 -1.083 1.127 0.000
F3 0.913 1.317 0.000
Cl4 -0.178 -0.473 1.466
Cl5 -0.178 -0.473 -1.466

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.09041.35251.76981.7698
H21.09042.00462.35132.3513
F31.35252.00462.55852.5585
Cl41.76982.35132.55852.9326
Cl51.76982.35132.55852.9326

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.819 H2 C1 Cl4 108.228
H2 C1 Cl5 108.228 F3 C1 Cl4 109.323
F3 C1 Cl5 109.323 Cl4 C1 Cl5 111.892
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability