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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-598.502001
Energy at 298.15K-598.504700
HF Energy-597.998713
Nuclear repulsion energy101.195535
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/6-311G*
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' 3115 2983 30.84      
2 A' 1534 1469 0.25      
3 A' 1438 1377 56.42      
4 A' 1125 1077 169.07      
5 A' 785 751 88.31      
6 A' 396 379 1.66      
7 A" 3192 3056 17.09      
8 A" 1297 1242 4.51      
9 A" 1044 999 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 6962.4 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 6665.8 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 QCISD/6-311G*
ABC
1.40539 0.18899 0.17221

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.805 0.000
F2 1.360 0.753 0.000
Cl3 -0.680 -0.837 0.000
H4 -0.335 1.311 0.905
H5 -0.335 1.311 -0.905

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.36061.77711.09021.0902
F21.36062.58612.00102.0010
Cl31.77712.58612.35652.3565
H41.09022.00102.35651.8110
H51.09022.00102.35651.8110

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.309 F2 C1 H4 108.967
F2 C1 H5 108.967 Cl3 C1 H4 108.140
Cl3 C1 H5 108.140 H4 C1 H5 112.311
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability