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

using model chemistry: CCSD(T)/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(T)/6-311G*
 hartrees
Energy at 0K-139.440630
Energy at 298.15K-139.443657
HF Energy-139.071981
Nuclear repulsion energy37.249182
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)/6-311G*
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 3033 2919        
2 A1 1524 1467        
3 A1 1085 1045        
4 E 3122 3005        
4 E 3122 3005        
5 E 1522 1465        
5 E 1522 1465        
6 E 1214 1168        
6 E 1214 1168        

Unscaled Zero Point Vibrational Energy (zpe) 8677.9 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 8353.3 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)/6-311G*
ABC
5.19176 0.85371 0.85371

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.634
F2 0.000 0.000 0.752
H3 0.000 1.036 -0.989
H4 0.897 -0.518 -0.989
H5 -0.897 -0.518 -0.989

Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C11.38591.09541.09541.0954
F21.38592.02612.02612.0261
H31.09542.02611.79491.7949
H41.09542.02611.79491.7949
H51.09542.02611.79491.7949

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 108.913 F2 C1 H4 108.913
F2 C1 H5 108.913 H3 C1 H4 110.023
H3 C1 H5 110.023 H4 C1 H5 110.023
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability