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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: QCISD(T)/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 QCISD(T)/6-311+G(3df,2p)
 hartrees
Energy at 0K-390.634466
Energy at 298.15K 
HF Energy-390.221612
Nuclear repulsion energy62.849725
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(T)/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 2271 2165 0.00      
2 A1 999 953 0.00      
3 A1 859 820 0.00      
4 E 2277 2171 0.00      
5 E 2277 2171 0.00      
6 E 974 929 0.00      
7 E 974 929 0.00      
8 E 730 696 0.00      
9 E 730 696 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6045.4 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5765.5 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(T)/6-311+G(3df,2p)
ABC
2.83944 0.47081 0.47081

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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 1.401 0.967
H4 -1.214 -0.701 0.967
H5 1.214 -0.701 0.967

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.60951.47591.47591.4759
F21.60952.50212.50212.5021
H31.47592.50212.42712.4271
H41.47592.50212.42712.4271
H51.47592.50212.42712.4271

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.298 F2 Si1 H4 108.298
F2 Si1 H5 108.298 H3 Si1 H4 110.618
H3 Si1 H5 110.618 H4 Si1 H5 110.618
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability