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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-390.496248
Energy at 298.15K 
HF Energy-390.192988
Nuclear repulsion energy62.716213
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/6-311G*
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 2263 2161 30.87      
2 A1 1034 988 287.11      
3 A1 885 845 55.40      
4 E 2268 2166 147.22      
5 E 2268 2166 147.22      
6 E 972 928 114.72      
7 E 972 928 114.72      
8 E 754 720 71.88      
9 E 754 720 71.88      

Unscaled Zero Point Vibrational Energy (zpe) 6084.8 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5811.6 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/6-311G*
ABC
2.82923 0.46880 0.46880

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.504
F2 0.000 0.000 -1.108
H3 0.000 1.404 0.975
H4 -1.216 -0.702 0.975
H5 1.216 -0.702 0.975

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61191.48071.48071.4807
F21.61192.51172.51172.5117
H31.48072.51172.43152.4315
H41.48072.51172.43152.4315
H51.48072.51172.43152.4315

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.544 F2 Si1 H4 108.544
F2 Si1 H5 108.544 H3 Si1 H4 110.383
H3 Si1 H5 110.383 H4 Si1 H5 110.383
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability