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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-598.398985
Energy at 298.15K-598.401689
HF Energy-597.939307
Nuclear repulsion energy101.352107
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=FULL/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' 3187 2978 29.46      
2 A' 1569 1466 1.81      
3 A' 1449 1354 59.13      
4 A' 1132 1057 148.70      
5 A' 804 751 85.00      
6 A' 393 367 1.84      
7 A" 3274 3059 16.35      
8 A" 1293 1208 2.48      
9 A" 1057 988 1.19      

Unscaled Zero Point Vibrational Energy (zpe) 7078.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6614.6 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=FULL/6-31G**
ABC
1.40220 0.18991 0.17284

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.800 0.000
F2 1.368 0.740 0.000
Cl3 -0.685 -0.828 0.000
H4 -0.334 1.308 0.898
H5 -0.334 1.308 -0.898

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.36901.76631.08471.0847
F21.36902.58282.00622.0062
Cl31.76632.58282.34402.3440
H41.08472.00622.34401.7967
H51.08472.00622.34401.7967

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.283 F2 C1 H4 109.148
F2 C1 H5 109.148 Cl3 C1 H4 108.214
Cl3 C1 H5 108.214 H4 C1 H5 111.826
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability