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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: MP3=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-750.568771
Energy at 298.15K 
HF Energy-750.201698
Nuclear repulsion energy86.364755
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 MP3=FULL/6-31G(2df,p)
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 2333 2333 50.69      
2 A1 987 987 280.55      
3 A1 566 566 70.89      
4 E 2346 2346 94.22      
4 E 2346 2346 94.22      
5 E 991 991 62.65      
5 E 991 991 62.65      
6 E 684 684 27.35      
6 E 684 684 27.35      

Unscaled Zero Point Vibrational Energy (zpe) 5964.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5964.1 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 MP3=FULL/6-31G(2df,p)
ABC
2.87286 0.22125 0.22125

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.988
Cl2 0.000 0.000 1.070
H3 0.000 1.393 -1.453
H4 1.206 -0.697 -1.453
H5 -1.206 -0.697 -1.453

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.05751.46891.46891.4689
Cl22.05752.88232.88232.8823
H31.46892.88232.41302.4130
H41.46892.88232.41302.4130
H51.46892.88232.41302.4130

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.490 Cl2 Si1 H4 108.490
Cl2 Si1 H5 108.490 H3 Si1 H4 110.435
H3 Si1 H5 110.435 H4 Si1 H5 110.435
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability