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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCD/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 CCD/Def2TZVPP
 hartrees
Energy at 0K-390.634355
Energy at 298.15K 
HF Energy-390.232410
Nuclear repulsion energy63.294520
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 CCD/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 2295 2295 31.31      
2 A1 1016 1016 223.88      
3 A1 903 903 63.76      
4 E 2298 2298 144.76      
5 E 2298 2298 144.76      
6 E 990 990 97.65      
7 E 990 990 97.65      
8 E 744 744 62.92      
9 E 744 744 62.92      

Unscaled Zero Point Vibrational Energy (zpe) 6139.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6139.0 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 CCD/Def2TZVPP
ABC
2.85451 0.47852 0.47852

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.498
F2 0.000 0.000 -1.096
H3 0.000 1.398 0.964
H4 -1.210 -0.699 0.964
H5 1.210 -0.699 0.964

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.59461.47321.47321.4732
F21.59462.48982.48982.4898
H31.47322.48982.42072.4207
H41.47322.48982.42072.4207
H51.47322.48982.42072.4207

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.440 F2 Si1 H4 108.440
F2 Si1 H5 108.440 H3 Si1 H4 110.482
H3 Si1 H5 110.482 H4 Si1 H5 110.482
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability