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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-388.253674
Energy at 298.15K 
HF Energy-388.073581
Nuclear repulsion energy61.469568
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 CID/3-21G
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 2093 42.82      
2 A1 1085 1011 296.86      
3 A1 906 844 11.66      
4 E 2242 2089 166.39      
5 E 2242 2089 166.39      
6 E 923 860 113.70      
7 E 923 860 113.70      
8 E 777 724 103.34      
9 E 777 724 103.34      

Unscaled Zero Point Vibrational Energy (zpe) 6060.6 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5646.1 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 CID/3-21G
ABC
2.81132 0.44704 0.44704

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.514
F2 0.000 0.000 -1.137
H3 0.000 1.408 1.013
H4 -1.220 -0.704 1.013
H5 1.220 -0.704 1.013

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.65111.49391.49391.4939
F21.65112.56992.56992.5699
H31.49392.56992.43922.4392
H41.49392.56992.43922.4392
H51.49392.56992.43922.4392

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 109.495 F2 Si1 H4 109.495
F2 Si1 H5 109.495 H3 Si1 H4 109.448
H3 Si1 H5 109.448 H4 Si1 H5 109.448
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability