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All results from a given calculation for CH3F (Methyl fluoride)

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-139.559538
Energy at 298.15K-139.562565
HF Energy-139.094296
Nuclear repulsion energy37.328904
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 MP4/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3047 2953        
2 A1 1498 1452        
3 A1 1081 1048        
4 E 3138 3041        
4 E 3138 3041        
5 E 1507 1461        
5 E 1507 1461        
6 E 1205 1168        
6 E 1205 1168        

Unscaled Zero Point Vibrational Energy (zpe) 8662.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8395.8 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 MP4/cc-pVTZ
ABC
5.25645 0.85553 0.85553

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.633
F2 0.000 0.000 0.752
H3 0.000 1.030 -0.990
H4 0.892 -0.515 -0.990
H5 -0.892 -0.515 -0.990

Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C11.38441.09011.09011.0901
F21.38442.02332.02332.0233
H31.09012.02331.78391.7839
H41.09012.02331.78391.7839
H51.09012.02331.78391.7839

picture of Methyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 H3 109.127 F2 C1 H4 109.127
F2 C1 H5 109.127 H3 C1 H4 109.813
H3 C1 H5 109.813 H4 C1 H5 109.813
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability