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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: CCSD(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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-750.445033
Energy at 298.15K 
HF Energy-750.182995
Nuclear repulsion energy85.896953
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 CCSD(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 2281 2214        
2 A1 973 944        
3 A1 562 545        
4 E 2299 2231        
4 E 2298 2231        
5 E 959 931        
5 E 959 931        
6 E 672 652        
6 E 672 652        

Unscaled Zero Point Vibrational Energy (zpe) 5837.0 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 5666.0 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 CCSD(T)=FULL/6-31G*
ABC
2.81221 0.21937 0.21937

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/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 1.074
H3 0.000 1.408 -1.466
H4 1.219 -0.704 -1.466
H5 -1.219 -0.704 -1.466

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.06461.48631.48631.4863
Cl22.06462.90472.90472.9047
H31.48632.90472.43882.4388
H41.48632.90472.43882.4388
H51.48632.90472.43882.4388

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.678 Cl2 Si1 H4 108.678
Cl2 Si1 H5 108.678 H3 Si1 H4 110.253
H3 Si1 H5 110.253 H4 Si1 H5 110.253
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability