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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-693.706000
Energy at 298.15K-693.708041
HF Energy-693.312580
Nuclear repulsion energy160.406999
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 QCISD/3-21G
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' 3196 3098 21.55      
2 A' 1325 1285 104.37      
3 A' 1117 1082 190.88      
4 A' 693 671 146.87      
5 A' 551 534 19.12      
6 A' 343 333 1.84      
7 A" 1440 1395 45.16      
8 A" 1224 1186 126.98      
9 A" 314 305 3.98      

Unscaled Zero Point Vibrational Energy (zpe) 5101.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4944.3 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 QCISD/3-21G
ABC
0.31854 0.14377 0.10516

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.631 -0.108 0.000
H2 -1.447 0.608 0.000
Cl3 0.977 0.945 0.000
F4 -0.631 -0.891 1.124
F5 -0.631 -0.891 -1.124

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08531.92201.36971.3697
H21.08532.44732.04332.0433
Cl31.92202.44732.68692.6869
F41.36972.04332.68692.2476
F51.36972.04332.68692.2476

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 105.531 H2 C1 F4 112.147
H2 C1 Cl5 112.147 F3 C1 F4 108.249
F3 C1 Cl5 108.249 F4 C1 Cl5 110.262
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability