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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: MP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-390.601283
Energy at 298.15K 
HF Energy-390.221636
Nuclear repulsion energy62.881528
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 MP2/6-311+G(3df,2p)
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 2315 2184 33.82 268.92 0.03 0.06
2 A1 1016 958 205.14 1.88 0.72 0.83
3 A1 859 811 80.49 5.21 0.27 0.42
4 E 2320 2188 140.53 49.31 0.75 0.86
4 E 2320 2188 140.53 49.31 0.75 0.86
5 E 994 938 95.13 7.33 0.75 0.86
5 E 994 938 95.13 7.33 0.75 0.86
6 E 737 695 57.44 5.72 0.75 0.86
6 E 737 695 57.44 5.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6145.4 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 5797.5 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 MP2/6-311+G(3df,2p)
ABC
2.85731 0.47067 0.47067

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

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 -1.106
H3 0.000 1.397 0.966
H4 -1.210 -0.698 0.966
H5 1.210 -0.698 0.966

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61061.47111.47111.4711
F21.61062.49882.49882.4988
H31.47112.49882.41952.4195
H41.47112.49882.41952.4195
H51.47112.49882.41952.4195

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.274 F2 Si1 H4 108.274
F2 Si1 H5 108.274 H3 Si1 H4 110.641
H3 Si1 H5 110.641 H4 Si1 H5 110.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability