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

using model chemistry: MP3=FULL/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 MP3=FULL/6-311G*
 hartrees
Energy at 0K-139.463468
Energy at 298.15K-139.466506
HF Energy-139.072491
Nuclear repulsion energy37.468470
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 MP3=FULL/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 3087 3087 25.53      
2 A1 1547 1547 4.02      
3 A1 1128 1128 99.25      
4 E 3180 3180 41.66      
4 E 3180 3180 41.66      
5 E 1541 1541 4.15      
5 E 1541 1541 4.15      
6 E 1234 1234 1.21      
6 E 1234 1234 1.21      

Unscaled Zero Point Vibrational Energy (zpe) 8836.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8836.4 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 MP3=FULL/6-311G*
ABC
5.23539 0.86461 0.86461

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.629
F2 0.000 0.000 0.747
H3 0.000 1.032 -0.984
H4 0.894 -0.516 -0.984
H5 -0.894 -0.516 -0.984

Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C11.37631.09121.09121.0912
F21.37632.01532.01532.0153
H31.09122.01531.78741.7874
H41.09122.01531.78741.7874
H51.09122.01531.78741.7874

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 108.968 F2 C1 H4 108.969
F2 C1 H5 108.969 H3 C1 H4 109.969
H3 C1 H5 109.969 H4 C1 H5 109.969
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability