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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-139.385939
Energy at 298.15K-139.388970
HF Energy-139.039039
Nuclear repulsion energy37.206100
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 CCSD(T)/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 3095 2935        
2 A1 1550 1470        
3 A1 1102 1045        
4 E 3188 3023        
4 E 3187 3023        
5 E 1550 1470        
5 E 1543 1464        
6 E 1218 1155        
6 E 1218 1155        

Unscaled Zero Point Vibrational Energy (zpe) 8825.4 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 8370.9 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 CCSD(T)/6-31G**
ABC
5.25789 0.84833 0.84833

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.635
F2 0.000 0.000 0.755
H3 0.000 1.030 -0.995
H4 0.892 -0.515 -0.995
H5 -0.892 -0.515 -0.995

Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C11.39061.09081.09081.0908
F21.39062.03082.03082.0308
H31.09082.03081.78361.7836
H41.09082.03081.78361.7836
H51.09082.03081.78361.7836

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 109.258 F2 C1 H4 109.258
F2 C1 H5 109.258 H3 C1 H4 109.684
H3 C1 H5 109.684 H4 C1 H5 109.684
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability