return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: QCISD(T)=FULL/6-31G*

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(T)=FULL/6-31G*
 hartrees
Energy at 0K-390.436839
Energy at 298.15K 
HF Energy-390.147619
Nuclear repulsion energy62.446031
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(T)=FULL/6-31G*
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 2288 2288 0.00      
2 A1 1041 1041 0.00      
3 A1 898 898 0.00      
4 E 2299 2299 0.00      
5 E 2299 2299 0.00      
6 E 968 968 0.00      
7 E 967 967 0.00      
8 E 749 749 0.00      
9 E 749 749 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6128.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6128.0 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 QCISD(T)=FULL/6-31G*
ABC
2.81691 0.46443 0.46443

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.505
F2 0.000 0.000 -1.114
H3 0.000 1.407 0.987
H4 -1.218 -0.703 0.987
H5 1.218 -0.703 0.987

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.61831.48731.48731.4873
F21.61832.52842.52842.5284
H31.48732.52842.43682.4368
H41.48732.52842.43682.4368
H51.48732.52842.43682.4368

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 108.929 F2 Si1 H4 108.929
F2 Si1 H5 108.929 H3 Si1 H4 110.008
H3 Si1 H5 110.008 H4 Si1 H5 110.008
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability