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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-598.458114
Energy at 298.15K-598.460797
Nuclear repulsion energy100.731112
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/cc-pVDZ
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' 3119 2992 30.30      
2 A' 1514 1452 1.23      
3 A' 1392 1336 52.57      
4 A' 1126 1081 167.63      
5 A' 774 743 82.33      
6 A' 389 373 1.61      
7 A" 3197 3067 18.54      
8 A" 1268 1216 3.90      
9 A" 1016 975 1.27      

Unscaled Zero Point Vibrational Energy (zpe) 6897.3 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6617.3 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/cc-pVDZ
ABC
1.39273 0.18728 0.17068

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.808 0.000
F2 1.363 0.761 0.000
Cl3 -0.680 -0.843 0.000
H4 -0.351 1.315 0.912
H5 -0.351 1.315 -0.912

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.36341.78621.10051.1005
F21.36342.59752.01822.0182
Cl31.78622.59752.36622.3662
H41.10052.01822.36621.8235
H51.10052.01822.36621.8235

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.403 F2 C1 H4 109.532
F2 C1 H5 109.532 Cl3 C1 H4 107.731
Cl3 C1 H5 107.731 H4 C1 H5 111.884
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability