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All results from a given calculation for CHFCl2 (fluorodichloromethane)

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-1057.058776
Energy at 298.15K-1057.060514
HF Energy-1056.744056
Nuclear repulsion energy200.703521
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' 3229 3117 10.05      
2 A' 1290 1246 17.90      
3 A' 963 929 176.83      
4 A' 667 643 41.81      
5 A' 403 389 2.79      
6 A' 257 248 0.44      
7 A" 1263 1220 54.54      
8 A" 741 715 180.54      
9 A" 328 317 1.24      

Unscaled Zero Point Vibrational Energy (zpe) 4570.4 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 4411.8 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
0.21159 0.09827 0.07023

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 -0.194 0.541 0.000
H2 -1.072 1.192 0.000
F3 0.983 1.363 0.000
Cl4 -0.194 -0.491 1.540
Cl5 -0.194 -0.491 -1.540

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.09251.43621.85401.8540
H21.09252.06212.44432.4443
F31.43622.06212.68252.6825
Cl41.85402.44432.68253.0808
Cl51.85402.44432.68253.0808

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 108.508 H2 C1 Cl4 109.368
H2 C1 Cl5 109.368 F3 C1 Cl4 108.572
F3 C1 Cl5 108.572 Cl4 C1 Cl5 112.372
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability