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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-45.646792
Energy at 298.15K-45.649471
HF Energy-45.199887
Nuclear repulsion energy39.960644
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 MP2/CEP-121G*
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' 3148 3000 30.20      
2 A' 1537 1465 0.95      
3 A' 1421 1354 60.33      
4 A' 1083 1032 181.91      
5 A' 794 757 93.21      
6 A' 384 365 2.04      
7 A" 3247 3094 13.80      
8 A" 1262 1202 2.70      
9 A" 1041 992 0.86      

Unscaled Zero Point Vibrational Energy (zpe) 6959.0 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 6630.6 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 MP2/CEP-121G*
ABC
1.37014 0.18696 0.17005

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.811 0.000
F2 1.382 0.737 0.000
Cl3 -0.694 -0.832 0.000
H4 -0.318 1.320 0.910
H5 -0.318 1.320 -0.910

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.38411.78361.08991.0899
F21.38412.60232.01452.0145
Cl31.78362.60232.36592.3659
H41.08992.01452.36591.8202
H51.08992.01452.36591.8202

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.832 F2 C1 H4 108.453
F2 C1 H5 108.453 Cl3 C1 H4 108.419
Cl3 C1 H5 108.419 H4 C1 H5 113.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability