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 SiO2 (silicon dioxide)

using model chemistry: HF/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at HF/3-21G*
 hartrees
Energy at 0K-436.373844
Energy at 298.15K-436.374165
Nuclear repulsion energy90.816514
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 HF/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 1116 1007 0.00      
2 Σu 1619 1462 103.30      
3 Πu 322 291 129.86      
3 Πu 322 291 129.86      

Unscaled Zero Point Vibrational Energy (zpe) 1689.8 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1525.2 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 HF/3-21G*
B
0.23683

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
O2 0.000 0.000 1.492
O3 0.000 0.000 -1.492

Atom - Atom Distances (Å)
  Si1 O2 O3
Si11.49171.4917
O21.49172.9834
O31.49172.9834

picture of silicon dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Si1 O3 180.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.090 1.500    
2 O -0.545 -0.750    
3 O -0.545 -0.750    


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 0.000 0.000 0.000 0.000
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.725 0.000 0.000
y 0.000 -18.725 0.000
z 0.000 0.000 -34.058
Traceless
 xyz
x 7.666 0.000 0.000
y 0.000 7.666 0.000
z 0.000 0.000 -15.333
Polar
3z2-r2-30.666
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 1.998 0.000 0.000
y 0.000 1.998 0.000
z 0.000 0.000 3.796


<r2> (average value of r2) Å2
<r2> 50.489
(<r2>)1/2 7.106