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

using model chemistry: MP4/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 MP4/cc-pVDZ
 hartrees
Energy at 0K-139.407484
Energy at 298.15K-139.410508
HF Energy-139.044152
Nuclear repulsion energy37.101047
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 MP4/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 3050 2949        
2 A1 1496 1447        
3 A1 1088 1052        
4 E 3144 3040        
4 E 3144 3040        
5 E 1490 1441        
5 E 1490 1441        
6 E 1197 1157        
6 E 1197 1157        

Unscaled Zero Point Vibrational Energy (zpe) 8647.2 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 8361.0 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 MP4/cc-pVDZ
ABC
5.13566 0.84816 0.84816

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

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 0.755
H3 0.000 1.042 -1.001
H4 0.902 -0.521 -1.001
H5 -0.902 -0.521 -1.001

Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C11.38641.10571.10571.1057
F21.38642.04212.04212.0421
H31.10572.04211.80471.8047
H41.10572.04211.80471.8047
H51.10572.04211.80471.8047

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 109.546 F2 C1 H4 109.546
F2 C1 H5 109.546 H3 C1 H4 109.396
H3 C1 H5 109.396 H4 C1 H5 109.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability