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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-750.402712
Energy at 298.15K 
HF Energy-750.183227
Nuclear repulsion energy86.019410
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/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 2336 2162 70.81      
2 A1 995 921 345.00      
3 A1 568 526 73.70      
4 E 2349 2174 151.75      
4 E 2349 2174 151.75      
5 E 984 911 81.41      
5 E 984 911 81.41      
6 E 686 635 35.93      
6 E 686 635 35.93      

Unscaled Zero Point Vibrational Energy (zpe) 5968.3 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 5525.4 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 CISD/6-31G*
ABC
2.83257 0.21977 0.21977

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.990
Cl2 0.000 0.000 1.073
H3 0.000 1.403 -1.461
H4 1.215 -0.701 -1.461
H5 -1.215 -0.701 -1.461

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.06351.48001.48001.4800
Cl22.06352.89712.89712.8971
H31.48002.89712.43002.4300
H41.48002.89712.43002.4301
H51.48002.89712.43002.4301

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.562 Cl2 Si1 H4 108.562
Cl2 Si1 H5 108.562 H3 Si1 H4 110.365
H3 Si1 H5 110.365 H4 Si1 H5 110.365
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability