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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-598.392208
Energy at 298.15K-598.394897
HF Energy-597.935600
Nuclear repulsion energy100.991507
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/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' 3136 2986 28.40      
2 A' 1555 1481 1.18      
3 A' 1436 1367 55.57      
4 A' 1128 1074 148.93      
5 A' 792 754 82.47      
6 A' 390 371 1.94      
7 A" 3211 3058 17.44      
8 A" 1283 1222 2.33      
9 A" 1051 1001 1.05      

Unscaled Zero Point Vibrational Energy (zpe) 6990.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 6657.2 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/6-31G*
ABC
1.38527 0.18893 0.17185

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.806 0.000
F2 1.364 0.756 0.000
Cl3 -0.681 -0.839 0.000
H4 -0.349 1.312 0.904
H5 -0.349 1.312 -0.904

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.36501.78051.09281.0928
F21.36502.59332.01512.0151
Cl31.78052.59332.35642.3564
H41.09282.01512.35641.8072
H51.09282.01512.35641.8072

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.373 F2 C1 H4 109.654
F2 C1 H5 109.654 Cl3 C1 H4 107.783
Cl3 C1 H5 107.783 H4 C1 H5 111.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability