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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-390.420256
Energy at 298.15K-390.423732
HF Energy-390.147643
Nuclear repulsion energy62.454058
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 QCISD/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 2295 2186 40.34      
2 A1 1043 993 280.72      
3 A1 895 852 34.48      
4 E 2304 2194 187.57      
4 E 2304 2194 187.57      
5 E 971 925 111.78      
5 E 971 925 111.78      
6 E 751 715 64.30      
6 E 751 715 64.30      

Unscaled Zero Point Vibrational Energy (zpe) 6143.0 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5850.0 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 QCISD/6-31G*
ABC
2.81792 0.46452 0.46452

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

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 -1.110
H3 0.000 1.408 0.988
H4 -1.219 -0.704 0.988
H5 1.219 -0.704 0.988

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61241.48941.48941.4894
F21.61242.52682.52682.5268
H31.48942.52682.43872.4387
H41.48942.52682.43872.4387
H51.48942.52682.43872.4387

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 109.033 F2 Si1 H4 109.033
F2 Si1 H5 109.033 H3 Si1 H4 109.906
H3 Si1 H5 109.906 H4 Si1 H5 109.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability