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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-1057.417750
Energy at 298.15K-1057.419770
HF Energy-1056.828380
Nuclear repulsion energy210.934187
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 CCD/6-31G*
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' 3211 3039 8.59      
2 A' 1388 1314 24.81      
3 A' 1159 1097 168.52      
4 A' 775 734 39.27      
5 A' 470 444 2.19      
6 A' 291 275 0.30      
7 A" 1344 1273 69.20      
8 A" 868 821 209.27      
9 A" 377 357 1.10      

Unscaled Zero Point Vibrational Energy (zpe) 4941.8 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 4677.4 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 CCD/6-31G*
ABC
0.23352 0.10877 0.07771

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.178 0.517 0.000
H2 -1.081 1.128 0.000
F3 0.912 1.314 0.000
Cl4 -0.178 -0.472 1.464
Cl5 -0.178 -0.472 -1.464

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.09001.35051.76711.7671
H21.09002.00182.34932.3493
F31.35052.00182.55402.5540
Cl41.76712.34932.55402.9289
Cl51.76712.34932.55402.9289

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.753 H2 C1 Cl4 108.281
H2 C1 Cl5 108.281 F3 C1 Cl4 109.283
F3 C1 Cl5 109.283 Cl4 C1 Cl5 111.932
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability