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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCSD(T)/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-390.654351
Energy at 298.15K 
HF Energy-390.228045
Nuclear repulsion energy62.731533
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 CCSD(T)/aug-cc-pVTZ
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 2272 2204 0.00      
2 A1 994 964 0.00      
3 A1 868 842 0.00      
4 E 2279 2211 0.00      
5 E 2279 2211 0.00      
6 E 972 943 0.00      
7 E 972 942 0.00      
8 E 731 709 0.00      
9 E 731 709 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6049.6 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 5867.5 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 CCSD(T)/aug-cc-pVTZ
ABC
2.82813 0.46904 0.46904

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.505
F2 0.000 0.000 -1.108
H3 0.000 1.404 0.968
H4 -1.216 -0.702 0.968
H5 1.216 -0.702 0.968

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61271.47841.47841.4784
F21.61272.50582.50582.5058
H31.47842.50582.43202.4320
H41.47842.50582.43202.4320
H51.47842.50582.43202.4320

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.242 F2 Si1 H4 108.242
F2 Si1 H5 108.242 H3 Si1 H4 110.672
H3 Si1 H5 110.672 H4 Si1 H5 110.672
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability