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

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-2130.503824
Energy at 298.15K-2130.504298
HF Energy-2130.503824
Nuclear repulsion energy523.732869
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 TPSSh/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 413 398 0.00      
2 E 141 136 0.00      
2 E 141 136 0.00      
3 T2 613 592 184.39      
3 T2 613 592 184.39      
3 T2 613 592 184.39      
4 T2 215 207 5.47      
4 T2 215 207 5.47      
4 T2 215 207 5.47      

Unscaled Zero Point Vibrational Energy (zpe) 1589.6 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1534.0 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 TPSSh/6-31G(2df,p)
ABC
0.04366 0.04366 0.04366

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
Cl2 1.167 1.167 1.167
Cl3 -1.167 -1.167 1.167
Cl4 -1.167 1.167 -1.167
Cl5 1.167 -1.167 -1.167

Atom - Atom Distances (Å)
  Si1 Cl2 Cl3 Cl4 Cl5
Si12.02182.02182.02182.0218
Cl22.02183.30153.30153.3015
Cl32.02183.30153.30153.3015
Cl42.02183.30153.30153.3015
Cl52.02183.30153.30153.3015

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