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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-139.360741
Energy at 298.15K-139.363766
HF Energy-139.033391
Nuclear repulsion energy37.067712
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 MP4/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3062 2924        
2 A1 1536 1466        
3 A1 1088 1039        
4 E 3153 3010        
4 E 3153 3010        
5 E 1543 1473        
5 E 1542 1473        
6 E 1209 1155        
6 E 1209 1155        

Unscaled Zero Point Vibrational Energy (zpe) 8747.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8352.3 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 MP4/6-31G*
ABC
5.19534 0.84302 0.84302

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.638
F2 0.000 0.000 0.757
H3 0.000 1.036 -0.997
H4 0.897 -0.518 -0.997
H5 -0.897 -0.518 -0.997

Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C11.39501.09641.09641.0964
F21.39502.03732.03732.0373
H31.09642.03731.79431.7943
H41.09642.03731.79431.7943
H51.09642.03731.79431.7943

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 109.122 F2 C1 H4 109.122
F2 C1 H5 109.122 H3 C1 H4 109.818
H3 C1 H5 109.818 H4 C1 H5 109.818
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability