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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-390.534882
Energy at 298.15K 
HF Energy-390.200343
Nuclear repulsion energy62.861031
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 2329 2329 33.59      
2 A1 1055 1055 296.26      
3 A1 888 888 61.89      
4 E 2331 2331 159.72      
5 E 2331 2331 159.72      
6 E 996 996 129.62      
7 E 996 996 129.62      
8 E 762 762 77.01      
9 E 762 762 77.01      

Unscaled Zero Point Vibrational Energy (zpe) 6225.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6225.2 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
2.86915 0.46994 0.46994

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 0.503
F2 0.000 0.000 -1.107
H3 0.000 1.394 0.974
H4 -1.207 -0.697 0.974
H5 1.207 -0.697 0.974

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61081.47121.47121.4712
F21.61082.50492.50492.5049
H31.47122.50492.41452.4145
H41.47122.50492.41452.4145
H51.47122.50492.41452.4145

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.643 F2 Si1 H4 108.643
F2 Si1 H5 108.643 H3 Si1 H4 110.287
H3 Si1 H5 110.287 H4 Si1 H5 110.287
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability