return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-139.404792
Energy at 298.15K 
HF Energy-139.044531
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-pVDZ
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 3181 3181 26.64      
2 A1 1480 1480 6.99      
3 A1 1096 1096 94.07      
4 E 3283 3283 40.49      
4 E 3283 3283 40.49      
5 E 1486 1486 2.14      
5 E 1486 1486 2.14      
6 E 1176 1176 2.17      
6 E 1176 1176 2.17      

Unscaled Zero Point Vibrational Energy (zpe) 8822.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8822.5 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/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C3v

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability