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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCSD(T)/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(T)/6-311G*
 hartrees
Energy at 0K-390.505382
Energy at 298.15K 
HF Energy-390.192819
Nuclear repulsion energy62.579783
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)/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 2246 2162 0.00      
2 A1 1029 990 0.00      
3 A1 874 841 0.00      
4 E 2251 2167 0.00      
5 E 2251 2167 0.00      
6 E 962 926 0.00      
7 E 962 926 0.00      
8 E 747 719 0.00      
9 E 747 719 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6034.4 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 5808.7 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)/6-311G*
ABC
2.82488 0.46649 0.46649

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

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 -1.111
H3 0.000 1.405 0.978
H4 -1.217 -0.702 0.978
H5 1.217 -0.702 0.978

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61591.48261.48261.4826
F21.61592.51802.51802.5180
H31.48262.51802.43342.4334
H41.48262.51802.43342.4334
H51.48262.51802.43342.4334

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.635 F2 Si1 H4 108.635
F2 Si1 H5 108.635 H3 Si1 H4 110.295
H3 Si1 H5 110.295 H4 Si1 H5 110.295
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability