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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-598.141001
Energy at 298.15K-598.143585
HF Energy-597.866598
Nuclear repulsion energy97.219724
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 CCD/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' 3138 3011 15.79      
2 A' 1534 1472 1.02      
3 A' 1393 1336 43.75      
4 A' 1053 1010 108.63      
5 A' 688 661 70.00      
6 A' 350 335 2.72      
7 A" 3230 3099 10.76      
8 A" 1232 1183 2.47      
9 A" 993 953 0.84      

Unscaled Zero Point Vibrational Energy (zpe) 6805.0 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 6529.4 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 CCD/6-31G
ABC
1.29224 0.17410 0.15829

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.856 0.000
F2 1.417 0.778 0.000
Cl3 -0.711 -0.872 0.000
H4 -0.332 1.348 0.915
H5 -0.332 1.348 -0.915

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.41951.86871.09111.0911
F21.41952.69342.05512.0551
Cl31.86872.69342.43172.4317
H41.09112.05512.43171.8299
H51.09112.05512.43171.8299

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.235 F2 C1 H4 109.192
F2 C1 H5 109.192 Cl3 C1 H4 107.568
Cl3 C1 H5 107.568 H4 C1 H5 113.983
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability