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

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G**
 hartrees
Energy at 0K-139.465687
Energy at 298.15K-139.468716
HF Energy-139.077485
Nuclear repulsion energy37.273038
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)/6-311G**
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 3044 2937        
2 A1 1523 1469        
3 A1 1093 1054        
4 E 3131 3020        
4 E 3131 3020        
5 E 1505 1452        
5 E 1505 1452        
6 E 1213 1170        
6 E 1213 1170        

Unscaled Zero Point Vibrational Energy (zpe) 8678.4 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 8372.0 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)/6-311G**
ABC
5.20466 0.85471 0.85471

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.632
F2 0.000 0.000 0.752
H3 0.000 1.035 -0.991
H4 0.896 -0.518 -0.991
H5 -0.896 -0.518 -0.991

Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C11.38391.09571.09571.0957
F21.38392.02752.02752.0275
H31.09572.02751.79271.7927
H41.09572.02751.79271.7927
H51.09572.02751.79271.7927

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 109.150 F2 C1 H4 109.150
F2 C1 H5 109.150 H3 C1 H4 109.790
H3 C1 H5 109.790 H4 C1 H5 109.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability