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All results from a given calculation for SiO2 (silicon dioxide)

using model chemistry: MP2/6-31+G**

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 MP2/6-31+G**
 hartrees
Energy at 0K-439.099839
Energy at 298.15K-439.099852
HF Energy-438.623856
Nuclear repulsion energy88.052544
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 MP2/6-31+G**
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 954 897 0.00      
2 Σu 1412 1328 66.56      
3 Πu 215 202 79.06      
3 Πu 215 202 79.06      

Unscaled Zero Point Vibrational Energy (zpe) 1397.6 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 1314.6 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 MP2/6-31+G**
B
0.22263

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

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 1.539
O3 0.000 0.000 -1.539

Atom - Atom Distances (Å)
  Si1 O2 O3
Si11.53851.5385
O21.53853.0770
O31.53853.0770

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 MP2/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.074     1.283
2 O -0.537     -0.641
3 O -0.537     -0.641


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 0.000 0.000 0.000 0.000


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.769 0.000 0.000
y 0.000 -20.769 0.000
z 0.000 0.000 -33.549
Traceless
 xyz
x 6.390 0.000 0.000
y 0.000 6.390 0.000
z 0.000 0.000 -12.781
Polar
3z2-r2-25.561
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 2.927 0.000 0.000
y 0.000 2.927 0.000
z 0.000 0.000 6.783


<r2> (average value of r2) Å2
<r2> 53.654
(<r2>)1/2 7.325