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All results from a given calculation for CHF2Cl (difluorochloromethane)

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-697.423051
Energy at 298.15K-697.425322
HF Energy-696.797069
Nuclear repulsion energy167.717495
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
4/u)
Dep P Dep U
1 A' 3241 3028 29.14      
2 A' 1403 1311 98.99      
3 A' 1155 1079 215.79      
4 A' 851 795 145.47      
5 A' 597 558 8.01      
6 A' 420 392 0.42      
7 A" 1428 1334 36.98      
8 A" 1195 1117 202.54      
9 A" 374 349 1.20      

Unscaled Zero Point Vibrational Energy (zpe) 5331.2 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4981.5 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
0.33712 0.16185 0.11641

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 -0.562 -0.084 0.000
H2 -1.445 0.546 0.000
Cl3 0.879 0.924 0.000
F4 -0.562 -0.875 1.092
F5 -0.562 -0.875 -1.092

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08481.75841.34831.3483
H21.08482.35461.99771.9977
Cl31.75842.35462.55012.5501
F41.34831.99772.55012.1845
F51.34831.99772.55012.1845

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.529 H2 C1 F4 109.913
H2 C1 Cl5 109.913 F3 C1 F4 109.630
F3 C1 Cl5 109.630 F4 C1 Cl5 108.207
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability