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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: QCISD/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/daug-cc-pVDZ
 hartrees
Energy at 0K-390.522982
Energy at 298.15K 
HF Energy-390.177418
Nuclear repulsion energy61.568428
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 QCISD/daug-cc-pVDZ
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 2257 2257 31.93      
2 A1 980 980 184.63      
3 A1 830 830 83.82      
4 E 2269 2269 127.28      
5 E 2269 2269 127.28      
6 E 959 959 88.61      
7 E 959 959 88.61      
8 E 720 720 52.72      
9 E 720 720 52.72      

Unscaled Zero Point Vibrational Energy (zpe) 5980.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5980.7 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 QCISD/daug-cc-pVDZ
ABC
2.78251 0.44930 0.44930

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/daug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.520
F2 0.000 0.000 -1.133
H3 0.000 1.416 0.973
H4 -1.226 -0.708 0.973
H5 1.226 -0.708 0.973

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.65311.48621.48621.4862
F21.65312.53732.53732.5373
H31.48622.53732.45182.4518
H41.48622.53732.45182.4518
H51.48622.53732.45182.4518

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 107.734 F2 Si1 H4 107.734
F2 Si1 H5 107.734 H3 Si1 H4 111.151
H3 Si1 H5 111.151 H4 Si1 H5 111.151
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability