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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: QCISD(T)/cc-pVDZ

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)/cc-pVDZ
 hartrees
Energy at 0K-390.486320
Energy at 298.15K 
HF Energy-390.162251
Nuclear repulsion energy61.527301
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)/cc-pVDZ
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 2267 2161 0.00      
2 A1 1015 967 0.00      
3 A1 857 817 0.00      
4 E 2279 2172 0.00      
5 E 2279 2172 0.00      
6 E 959 914 0.00      
7 E 959 914 0.00      
8 E 731 697 0.00      
9 E 731 696 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6038.0 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 5754.8 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)/cc-pVDZ
ABC
2.80202 0.44798 0.44798

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.519
F2 0.000 0.000 -1.135
H3 0.000 1.411 0.985
H4 -1.222 -0.705 0.985
H5 1.222 -0.705 0.985

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.65431.48551.48551.4855
F21.65432.54642.54642.5464
H31.48552.54642.44332.4433
H41.48552.54642.44332.4433
H51.48552.54642.44332.4433

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 110.646
H3 Si1 H5 110.646 H4 Si1 H5 110.646
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability