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All results from a given calculation for SiH3F (monofluorosilane)

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-388.255623
Energy at 298.15K 
HF Energy-388.073519
Nuclear repulsion energy61.416600
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 CISD/3-21G
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 2242 2111 43.35      
2 A1 1085 1021 293.86      
3 A1 901 848 11.47      
4 E 2237 2106 168.51      
5 E 2237 2106 168.51      
6 E 921 867 114.05      
7 E 921 867 114.05      
8 E 776 730 101.80      
9 E 776 730 101.80      

Unscaled Zero Point Vibrational Energy (zpe) 6048.1 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 5693.1 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 CISD/3-21G
ABC
2.81030 0.44613 0.44613

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.515
F2 0.000 0.000 -1.138
H3 0.000 1.409 1.014
H4 -1.220 -0.704 1.014
H5 1.220 -0.704 1.014

Atom - Atom Distances (Å)
  Si1 F2 H3 H4 H5
Si11.65291.49441.49441.4944
F21.65292.57212.57212.5721
H31.49442.57212.43972.4397
H41.49442.57212.43972.4397
H51.49442.57212.43972.4397

picture of monofluorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 H3 109.515 F2 Si1 H4 109.515
F2 Si1 H5 109.515 H3 Si1 H4 109.427
H3 Si1 H5 109.427 H4 Si1 H5 109.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability