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

using model chemistry: CCSD=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-139.573375
Energy at 298.15K 
HF Energy-139.093938
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/cc-pVTZ
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 3041 2883 27.12      
2 A1 1529 1449 2.82      
3 A1 1076 1020 98.45      
4 E 3107 2945 32.75      
4 E 3107 2945 32.75      
5 E 1540 1460 2.85      
5 E 1540 1460 2.85      
6 E 1231 1167 1.54      
6 E 1231 1167 1.54      

Unscaled Zero Point Vibrational Energy (zpe) 8699.6 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 8248.1 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/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVTZ

Point Group is C3v

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability