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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-390.279806
Energy at 298.15K 
HF Energy-390.100058
Nuclear repulsion energy59.926773
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/SDD
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 2268 2190 34.52 212.26 0.04 0.07
2 A1 1010 975 296.71 23.66 0.67 0.81
3 A1 763 736 49.67 7.77 0.37 0.54
4 E 2278 2199 132.67 54.89 0.75 0.86
4 E 2278 2199 132.67 54.89 0.75 0.86
5 E 983 949 117.27 34.48 0.75 0.86
5 E 983 949 117.27 34.48 0.75 0.86
6 E 710 686 64.28 19.69 0.75 0.86
6 E 710 686 64.28 19.69 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5992.0 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5784.1 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 MP2/SDD
ABC
2.78164 0.41969 0.41969

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.543
F2 0.000 0.000 -1.176
H3 0.000 1.416 0.992
H4 -1.226 -0.708 0.992
H5 1.226 -0.708 0.992

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.71861.48531.48531.4853
F21.71862.58912.58912.5891
H31.48532.58912.45222.4522
H41.48532.58912.45222.4522
H51.48532.58912.45222.4522

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 107.602 F2 Si1 H4 107.602
F2 Si1 H5 107.602 H3 Si1 H4 111.274
H3 Si1 H5 111.274 H4 Si1 H5 111.274
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability