return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3F (Methyl fluoride)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-139.471780
Energy at 298.15K 
HF Energy-139.045232
Nuclear repulsion energy37.287230
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=FULL/6-31G(2df,p)
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 3091 2910 21.78      
2 A1 1531 1441 3.59      
3 A1 1074 1011 83.92      
4 E 3182 2996 32.15      
4 E 3182 2996 32.15      
5 E 1543 1453 2.02      
5 E 1543 1453 2.02      
6 E 1230 1158 1.25      
6 E 1230 1158 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 8802.6 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 8288.5 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=FULL/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C3v

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability