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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-1057.426406
Energy at 298.15K-1057.428430
HF Energy-1056.830074
Nuclear repulsion energy211.304231
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=FULL/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' 3244 3032 9.42      
2 A' 1381 1291 24.60      
3 A' 1138 1063 173.62      
4 A' 775 724 42.10      
5 A' 469 438 2.08      
6 A' 292 273 0.23      
7 A" 1340 1252 73.31      
8 A" 857 801 235.55      
9 A" 376 352 0.56      

Unscaled Zero Point Vibrational Energy (zpe) 4936.6 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4612.7 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=FULL/6-31G**
ABC
0.23357 0.10937 0.07799

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.181 0.512 0.000
H2 -1.069 1.132 0.000
F3 0.921 1.306 0.000
Cl4 -0.181 -0.469 1.460
Cl5 -0.181 -0.469 -1.460

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08371.35831.75901.7590
H21.08371.99792.34232.3423
F31.35831.99792.54912.5491
Cl41.75902.34232.54912.9198
Cl51.75902.34232.54912.9198

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.288 H2 C1 Cl4 108.627
H2 C1 Cl5 108.627 F3 C1 Cl4 109.037
F3 C1 Cl5 109.037 Cl4 C1 Cl5 112.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability