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All results from a given calculation for SiCl4 (Silane, tetrachloro-)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-2127.704957
Energy at 298.15K-2127.705534
HF Energy-2127.046809
Nuclear repulsion energy 
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)/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 427 411        
2 E 149 143        
2 E 149 143        
3 T2 638 614        
3 T2 638 614        
3 T2 638 614        
4 T2 226 217        
4 T2 226 217        
4 T2 226 217        

Unscaled Zero Point Vibrational Energy (zpe) 1658.0 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1595.2 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)/6-31G*
ABC
0.04365 0.04365 0.04365

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
Cl2 1.175 1.175 1.175
Cl3 -1.175 -1.175 1.175
Cl4 -1.175 1.175 -1.175
Cl5 1.175 -1.175 -1.175

Atom - Atom Distances (Å)
  Si1 Cl2 Cl3 Cl4 Cl5
Si12.03512.03512.03512.0351
Cl22.03513.32323.32323.3232
Cl32.03513.32323.32323.3232
Cl42.03513.32323.32323.3232
Cl52.03513.32323.32323.3232

picture of Silane, tetrachloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 Cl3 109.471 Cl2 Si1 Cl4 109.471
Cl2 Si1 Cl5 109.471 Cl3 Si1 Cl4 109.471
Cl3 Si1 Cl5 109.471 Cl4 Si1 Cl5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability