return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-388.389415
Energy at 298.15K 
HF Energy-388.193042
Nuclear repulsion energy62.893402
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 MP2/3-21G*
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 2379 2263 42.47 154.07 0.04 0.07
2 A1 1131 1076 314.39 15.97 0.62 0.76
3 A1 965 918 10.51 6.96 0.50 0.67
4 E 2378 2263 178.57 45.91 0.75 0.86
4 E 2378 2263 178.57 45.91 0.75 0.86
5 E 983 935 127.32 25.96 0.75 0.86
5 E 983 935 127.32 25.96 0.75 0.86
6 E 805 766 88.31 9.68 0.75 0.86
6 E 805 766 88.31 9.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6403.6 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 6091.7 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 MP2/3-21G*
ABC
2.87661 0.47058 0.47058

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.499
F2 0.000 0.000 -1.107
H3 0.000 1.392 0.995
H4 -1.206 -0.696 0.995
H5 1.206 -0.696 0.995

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.60551.47791.47791.4779
F21.60552.52092.52092.5209
H31.47792.52092.41142.4114
H41.47792.52092.41142.4114
H51.47792.52092.41142.4114

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 109.610 F2 Si1 H4 109.610
F2 Si1 H5 109.610 H3 Si1 H4 109.332
H3 Si1 H5 109.332 H4 Si1 H5 109.332
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability