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

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-139.405659
Energy at 298.15K-139.408702
HF Energy-139.072637
Nuclear repulsion energy37.538105
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 CID/6-311G*
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 3120 2898 26.87      
2 A1 1565 1454 5.07      
3 A1 1137 1056 106.31      
4 E 3210 2983 44.61      
4 E 3210 2983 44.61      
5 E 1560 1450 3.79      
5 E 1560 1450 3.79      
6 E 1249 1161 1.55      
6 E 1249 1161 1.55      

Unscaled Zero Point Vibrational Energy (zpe) 8930.3 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 8297.1 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 CID/6-311G*
ABC
5.25763 0.86767 0.86767

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.628
F2 0.000 0.000 0.746
H3 0.000 1.030 -0.982
H4 0.892 -0.515 -0.982
H5 -0.892 -0.515 -0.982

Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C11.37421.08871.08871.0887
F21.37422.01122.01122.0112
H31.08872.01121.78371.7837
H41.08872.01121.78371.7837
H51.08872.01121.78371.7837

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 108.939 F2 C1 H4 108.939
F2 C1 H5 108.939 H3 C1 H4 109.999
H3 C1 H5 109.999 H4 C1 H5 109.998
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability