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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-390.495418
Energy at 298.15K 
HF Energy-390.162303
Nuclear repulsion energy61.582598
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)=FULL/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 2281 2197 0.00      
2 A1 1016 979 0.00      
3 A1 862 830 0.00      
4 E 2293 2209 0.00      
5 E 2293 2209 0.00      
6 E 961 925 0.00      
7 E 961 925 0.00      
8 E 732 705 0.00      
9 E 732 705 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6065.0 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 5841.8 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 CCSD(T)=FULL/cc-pVDZ
ABC
2.80457 0.44889 0.44889

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.518
F2 0.000 0.000 -1.134
H3 0.000 1.410 0.984
H4 -1.221 -0.705 0.984
H5 1.221 -0.705 0.984

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.65251.48491.48491.4849
F21.65252.54442.54442.5444
H31.48492.54442.44222.4422
H41.48492.54442.44222.4422
H51.48492.54442.44222.4422

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.274 F2 Si1 H4 108.274
F2 Si1 H5 108.274 H3 Si1 H4 110.641
H3 Si1 H5 110.641 H4 Si1 H5 110.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability