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

using model chemistry: CCSD(T)/6-31+G**

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)/6-31+G**
 hartrees
Energy at 0K-139.402765
Energy at 298.15K-139.405787
HF Energy-139.048233
Nuclear repulsion energy37.008771
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)/6-31+G**
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 3105 2979        
2 A1 1516 1454        
3 A1 1052 1010        
4 E 3209 3079        
4 E 3209 3079        
5 E 1539 1477        
5 E 1539 1477        
6 E 1206 1158        
6 E 1206 1158        

Unscaled Zero Point Vibrational Energy (zpe) 8790.3 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 8435.2 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)/6-31+G**
ABC
5.20447 0.83808 0.83808

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.646
F2 0.000 0.000 0.759
H3 0.000 1.035 -0.986
H4 0.896 -0.518 -0.986
H5 -0.896 -0.518 -0.986

Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C11.40521.08941.08941.0894
F21.40522.02892.02892.0289
H31.08942.02891.79271.7927
H41.08942.02891.79271.7927
H51.08942.02891.79271.7927

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 108.177 F2 C1 H4 108.177
F2 C1 H5 108.177 H3 C1 H4 110.734
H3 C1 H5 110.734 H4 C1 H5 110.734
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability