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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-390.664948
Energy at 298.15K 
HF Energy-390.242492
Nuclear repulsion energy63.032268
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/aug-cc-pVQZ
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 2321 2205 33.58 301.61 0.02 0.04
2 A1 1017 966 209.46 1.07 0.75 0.85
3 A1 876 831 71.73 5.30 0.25 0.40
4 E 2324 2207 139.04 45.17 0.75 0.86
4 E 2324 2207 139.04 45.17 0.75 0.86
5 E 994 944 94.15 4.92 0.75 0.86
5 E 994 944 94.15 4.92 0.75 0.86
6 E 739 701 57.62 4.51 0.75 0.86
6 E 739 701 57.62 4.51 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6163.0 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 5853.0 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/aug-cc-pVQZ
ABC
2.85615 0.47352 0.47352

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.502
F2 0.000 0.000 -1.103
H3 0.000 1.397 0.964
H4 -1.210 -0.699 0.964
H5 1.210 -0.699 0.964

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.60501.47141.47141.4714
F21.60502.49432.49432.4943
H31.47142.49432.42002.4200
H41.47142.49432.42002.4200
H51.47142.49432.42002.4200

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.270 F2 Si1 H4 108.270
F2 Si1 H5 108.270 H3 Si1 H4 110.645
H3 Si1 H5 110.645 H4 Si1 H5 110.645
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability