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

using model chemistry: B3PW91/6-31G(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 B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-2130.242719
Energy at 298.15K-2130.243211
Nuclear repulsion energy524.614336
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 B3PW91/6-31G(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 416 400 0.00      
2 E 142 137 0.00      
2 E 142 137 0.00      
3 T2 617 593 183.64      
3 T2 617 593 183.64      
3 T2 617 593 183.64      
4 T2 216 208 5.66      
4 T2 216 208 5.66      
4 T2 216 208 5.66      

Unscaled Zero Point Vibrational Energy (zpe) 1599.6 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 1537.9 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 B3PW91/6-31G(2df,p)
ABC
0.04381 0.04381 0.04381

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
Cl2 1.173 1.173 1.173
Cl3 -1.173 -1.173 1.173
Cl4 -1.173 1.173 -1.173
Cl5 1.173 -1.173 -1.173

Atom - Atom Distances (Å)
  Si1 Cl2 Cl3 Cl4 Cl5
Si12.03142.03142.03142.0314
Cl22.03143.31723.31723.3172
Cl32.03143.31723.31723.3172
Cl42.03143.31723.31723.3172
Cl52.03143.31723.31723.3172

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
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.496      
2 Cl -0.124      
3 Cl -0.124      
4 Cl -0.124      
5 Cl -0.124      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -61.600 0.000 0.000
y 0.000 -61.600 0.000
z 0.000 0.000 -61.600
Traceless
 xyz
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000
Polar
3z2-r20.000
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.608 0.000 0.000
y 0.000 9.608 0.000
z 0.000 0.000 9.608


<r2> (average value of r2) Å2
<r2> 319.073
(<r2>)1/2 17.863