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

using model chemistry: CCSD/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/6-311G*
 hartrees
Energy at 0K-139.432477
Energy at 298.15K-139.435509
HF Energy-139.072213
Nuclear repulsion energy37.340660
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/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 3054 2912        
2 A1 1535 1463        
3 A1 1104 1053        
4 E 3142 2996        
4 E 3142 2996        
5 E 1530 1459        
5 E 1530 1459        
6 E 1223 1166        
6 E 1223 1166        

Unscaled Zero Point Vibrational Energy (zpe) 8741.5 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 8335.0 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/6-311G*
ABC
5.20757 0.85838 0.85838

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 0.750
H3 0.000 1.035 -0.987
H4 0.896 -0.517 -0.987
H5 -0.896 -0.517 -0.987

Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C11.38181.09391.09391.0939
F21.38182.02152.02152.0215
H31.09392.02151.79221.7922
H41.09392.02151.79221.7922
H51.09392.02151.79221.7922

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 108.927 F2 C1 H4 108.927
F2 C1 H5 108.927 H3 C1 H4 110.010
H3 C1 H5 110.010 H4 C1 H5 110.010
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability