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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCSD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-390.499046
Energy at 298.15K 
HF Energy-390.192932
Nuclear repulsion energy62.661500
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/6-311G*
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 2258 2153 31.07      
2 A1 1032 984 283.53      
3 A1 880 839 54.12      
4 E 2262 2157 147.58      
5 E 2262 2157 147.58      
6 E 967 922 113.38      
7 E 967 922 113.38      
8 E 751 716 70.50      
9 E 751 716 70.50      

Unscaled Zero Point Vibrational Energy (zpe) 6064.8 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5782.8 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/6-311G*
ABC
2.82829 0.46783 0.46783

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

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 -1.110
H3 0.000 1.404 0.976
H4 -1.216 -0.702 0.976
H5 1.216 -0.702 0.976

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61371.48121.48121.4812
F21.61372.51402.51402.5140
H31.48122.51402.43192.4319
H41.48122.51402.43192.4319
H51.48122.51402.43192.4319

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.570 F2 Si1 H4 108.570
F2 Si1 H5 108.570 H3 Si1 H4 110.357
H3 Si1 H5 110.357 H4 Si1 H5 110.357
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability