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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CISD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-390.605138
Energy at 298.15K 
HF Energy-390.232509
Nuclear repulsion energy63.468707
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/Def2TZVPP
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 2336 2336 32.53      
2 A1 1035 1035 229.61      
3 A1 912 912 69.50      
4 E 2335 2335 153.79      
5 E 2335 2335 153.79      
6 E 1010 1010 103.89      
7 E 1010 1010 103.89      
8 E 755 755 65.58      
9 E 755 755 65.58      

Unscaled Zero Point Vibrational Energy (zpe) 6241.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6241.2 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 CISD/Def2TZVPP
ABC
2.87361 0.48101 0.48101

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.497
F2 0.000 0.000 -1.094
H3 0.000 1.393 0.961
H4 -1.206 -0.696 0.961
H5 1.206 -0.696 0.961

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.59081.46801.46801.4680
F21.59082.48202.48202.4820
H31.46802.48202.41262.4126
H41.46802.48202.41262.4126
H51.46802.48202.41262.4126

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.407 F2 Si1 H4 108.407
F2 Si1 H5 108.407 H3 Si1 H4 110.514
H3 Si1 H5 110.514 H4 Si1 H5 110.514
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability