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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-1057.423523
Energy at 298.15K-1057.425559
HF Energy-1056.830222
Nuclear repulsion energy211.090339
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 MP3/6-31+G**
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' 3267 3040 9.20      
2 A' 1396 1299 26.55      
3 A' 1167 1085 170.71      
4 A' 775 721 39.72      
5 A' 470 438 2.24      
6 A' 291 271 0.29      
7 A" 1347 1253 74.19      
8 A" 866 806 215.59      
9 A" 378 352 0.94      

Unscaled Zero Point Vibrational Energy (zpe) 4978.6 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4632.6 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 MP3/6-31+G**
ABC
0.23412 0.10880 0.07776

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.178 0.516 0.000
H2 -1.077 1.119 0.000
F3 0.909 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
C11.08331.34861.76611.7661
H21.08331.99592.34202.3420
F31.34861.99592.55242.5524
Cl41.76612.34202.55242.9287
Cl51.76612.34202.55242.9287

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.828 H2 C1 Cl4 108.153
H2 C1 Cl5 108.153 F3 C1 Cl4 109.330
F3 C1 Cl5 109.330 Cl4 C1 Cl5 112.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability