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All results from a given calculation for SiH3F (monofluorosilane)

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

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/6-31+G**
 hartrees
Energy at 0K-390.479702
Energy at 298.15K 
HF Energy-390.159250
Nuclear repulsion energy62.305005
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/6-31+G**
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 2337 2337 0.00      
2 A1 1023 1023 0.00      
3 A1 859 859 0.00      
4 E 2349 2349 0.00      
5 E 2349 2349 0.00      
6 E 1000 1000 0.00      
7 E 1000 1000 0.00      
8 E 730 730 0.00      
9 E 730 730 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6188.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6188.4 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/6-31+G**
ABC
2.85136 0.46015 0.46015

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.513
F2 0.000 0.000 -1.120
H3 0.000 1.398 0.967
H4 -1.211 -0.699 0.967
H5 1.211 -0.699 0.967

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.63241.47031.47031.4703
F21.63242.51182.51182.5118
H31.47032.51182.42202.4220
H41.47032.51182.42202.4220
H51.47032.51182.42202.4220

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 107.992 F2 Si1 H4 107.992
F2 Si1 H5 107.992 H3 Si1 H4 110.909
H3 Si1 H5 110.909 H4 Si1 H5 110.909
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability