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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-390.535985
Energy at 298.15K 
HF Energy-390.165828
Nuclear repulsion energy63.110411
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(2df,p)
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 2303 2182 29.72      
2 A1 1029 975 220.99      
3 A1 896 849 39.96      
4 E 2307 2186 132.27      
5 E 2307 2186 132.27      
6 E 992 940 91.63      
7 E 992 940 91.63      
8 E 744 705 59.38      
9 E 744 705 59.38      

Unscaled Zero Point Vibrational Energy (zpe) 6157.4 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5833.5 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 QCISD/6-31G(2df,p)
ABC
2.85470 0.47514 0.47514

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.500
F2 0.000 0.000 -1.101
H3 0.000 1.398 0.971
H4 -1.210 -0.699 0.971
H5 1.210 -0.699 0.971

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.60021.47491.47491.4749
F21.60022.49902.49902.4990
H31.47492.49902.42062.4206
H41.47492.49902.42062.4206
H51.47492.49902.42062.4206

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.643 F2 Si1 H4 108.643
F2 Si1 H5 108.643 H3 Si1 H4 110.287
H3 Si1 H5 110.287 H4 Si1 H5 110.287
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability