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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-390.513746
Energy at 298.15K 
HF Energy-390.200277
Nuclear repulsion energy62.800518
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 MP2/6-311G**
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 2355 2237 35.70 226.98 0.04 0.08
2 A1 1068 1015 304.98 16.67 0.70 0.82
3 A1 884 840 60.87 4.80 0.46 0.63
4 E 2356 2238 166.48 64.53 0.75 0.86
4 E 2356 2238 166.48 64.53 0.75 0.86
5 E 1006 956 133.61 24.49 0.75 0.86
5 E 1006 956 133.61 24.49 0.75 0.86
6 E 763 725 77.70 14.91 0.75 0.86
6 E 763 725 77.70 14.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6277.9 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 5965.3 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 MP2/6-311G**
ABC
2.87694 0.46855 0.46855

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.504
F2 0.000 0.000 -1.109
H3 0.000 1.392 0.976
H4 -1.206 -0.696 0.976
H5 1.206 -0.696 0.976

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61351.47001.47001.4700
F21.61352.50742.50742.5074
H31.47002.50742.41122.4112
H41.47002.50742.41122.4112
H51.47002.50742.41122.4112

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.728 F2 Si1 H4 108.728
F2 Si1 H5 108.728 H3 Si1 H4 110.204
H3 Si1 H5 110.204 H4 Si1 H5 110.204
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability