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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-29.649956
Energy at 298.15K 
HF Energy-29.404843
Nuclear repulsion energy18.331624
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 MP2/CEP-31G*
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 2277 2162 31.10 188.66 0.05 0.10
2 A1 1005 954 206.81 9.86 0.71 0.83
3 A1 830 788 82.79 5.39 0.64 0.78
4 E 2296 2180 167.65 74.86 0.75 0.86
4 E 2296 2180 167.65 74.86 0.75 0.86
5 E 976 927 92.67 17.63 0.75 0.86
5 E 976 927 92.67 17.63 0.75 0.86
6 E 734 697 53.37 8.54 0.75 0.86
6 E 734 697 53.37 8.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6061.1 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5754.5 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 MP2/CEP-31G*
ABC
2.76718 0.45568 0.45568

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.514
F2 0.000 0.000 -1.124
H3 0.000 1.419 0.974
H4 -1.229 -0.710 0.974
H5 1.229 -0.710 0.974

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.63821.49231.49231.4923
F21.63822.53372.53372.5337
H31.49232.53372.45862.4586
H41.49232.53372.45862.4586
H51.49232.53372.45862.4586

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 107.976 F2 Si1 H4 107.976
F2 Si1 H5 107.976 H3 Si1 H4 110.924
H3 Si1 H5 110.924 H4 Si1 H5 110.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability