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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-138.510760
Energy at 298.15K-138.513783
HF Energy-138.280515
Nuclear repulsion energy36.399882
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 MP4/3-21G
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 3029 2938        
2 A1 1565 1517        
3 A1 1047 1015        
4 E 3091 2997        
4 E 3090 2997        
5 E 1582 1534        
5 E 1582 1534        
6 E 1196 1160        
6 E 1196 1160        

Unscaled Zero Point Vibrational Energy (zpe) 8688.0 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 8425.6 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 MP4/3-21G
ABC
5.22950 0.80322 0.80322

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.653
F2 0.000 0.000 0.778
H3 0.000 1.033 -1.027
H4 0.894 -0.516 -1.027
H5 -0.894 -0.516 -1.027

Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C11.43131.09801.09801.0980
F21.43132.07932.07932.0793
H31.09802.07931.78841.7884
H41.09802.07931.78841.7884
H51.09802.07931.78841.7884

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 109.887 F2 C1 H4 109.887
F2 C1 H5 109.887 H3 C1 H4 109.053
H3 C1 H5 109.053 H4 C1 H5 109.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability