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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at G3
 hartrees
Energy at 0K-390.987370
Energy at 298.15K-390.983177
HF Energy-390.148401
Nuclear repulsion energy63.333963
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 HF/6-31G*
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 2428 2288 49.26 181.50 0.04 0.08
2 A1 1111 1047 353.13 15.55 0.66 0.80
3 A1 943 889 56.60 3.94 0.43 0.60
4 E 2421 2281 257.42 54.10 0.75 0.86
4 E 2421 2281 257.42 54.10 0.75 0.86
5 E 1051 990 160.12 22.63 0.75 0.86
5 E 1051 990 160.12 22.63 0.75 0.86
6 E 796 750 84.87 10.57 0.75 0.86
6 E 796 750 84.87 10.57 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6508.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 6132.2 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=FULL/6-31G*
ABC
2.84703 0.46542 0.46542

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

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 -1.113
H3 0.000 1.399 0.985
H4 -1.212 -0.700 0.985
H5 1.212 -0.700 0.985

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61741.47981.47981.4798
F21.61742.52222.52222.5222
H31.47982.52222.42392.4239
H41.47982.52222.42392.4239
H51.47982.52222.42392.4239

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.738 F2 Si1 H4 108.738
F2 Si1 H5 108.738 H3 Si1 H4 110.194
H3 Si1 H5 110.194 H4 Si1 H5 110.194
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability