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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-390.401165
Energy at 298.15K 
HF Energy-390.148007
Nuclear repulsion energy62.682305
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 CISD/6-31G*
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 2343 2169 41.99      
2 A1 1062 983 298.26      
3 A1 909 842 39.80      
4 E 2348 2174 202.55      
5 E 2348 2174 202.55      
6 E 993 920 122.36      
7 E 993 920 122.36      
8 E 763 707 68.97      
9 E 763 707 68.97      

Unscaled Zero Point Vibrational Energy (zpe) 6261.8 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 5797.1 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 CISD/6-31G*
ABC
2.83848 0.46791 0.46791

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

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 -1.110
H3 0.000 1.402 0.982
H4 -1.214 -0.701 0.982
H5 1.214 -0.701 0.982

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61261.48111.48111.4811
F21.61262.51772.51772.5177
H31.48112.51772.42752.4275
H41.48112.51772.42752.4275
H51.48112.51772.42752.4275

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.867 F2 Si1 H4 108.867
F2 Si1 H5 108.867 H3 Si1 H4 110.068
H3 Si1 H5 110.068 H4 Si1 H5 110.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability