return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBE/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-2129.673967
Energy at 298.15K-2129.674376
HF Energy-2129.673967
Nuclear repulsion energy522.480070
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 PBEPBE/Def2TZVPP
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 402 397 0.00      
2 E 139 137 0.00      
2 E 139 137 0.00      
3 T2 597 590 167.21      
3 T2 597 590 167.21      
3 T2 597 590 167.21      
4 T2 210 208 4.50      
4 T2 210 208 4.50      
4 T2 210 208 4.50      

Unscaled Zero Point Vibrational Energy (zpe) 1550.3 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 1531.6 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 PBEPBE/Def2TZVPP
ABC
0.04345 0.04345 0.04345

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
Cl2 1.168 1.168 1.168
Cl3 -1.168 -1.168 1.168
Cl4 -1.168 1.168 -1.168
Cl5 1.168 -1.168 -1.168

Atom - Atom Distances (Å)
  Si1 Cl2 Cl3 Cl4 Cl5
Si12.02392.02392.02392.0239
Cl22.02393.30503.30503.3050
Cl32.02393.30503.30503.3050
Cl42.02393.30503.30503.3050
Cl52.02393.30503.30503.3050

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 PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.601      
2 Cl -0.150      
3 Cl -0.150      
4 Cl -0.150      
5 Cl -0.150      


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 -61.907 0.000 0.000
y 0.000 -61.907 0.000
z 0.000 0.000 -61.907
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 10.429 0.000 0.000
y 0.000 10.429 0.000
z 0.000 0.000 10.429


<r2> (average value of r2) Å2
<r2> 321.563
(<r2>)1/2 17.932