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

using model chemistry: QCISD/6-311G**

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 QCISD/6-311G**
 hartrees
Energy at 0K-439.168551
Energy at 298.15K-439.168805
Nuclear repulsion energy89.647134
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 QCISD/6-311G**
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 1007 961 0.00      
2 Σu 1469 1402 54.16      
3 Πu 300 286 83.61      
3 Πu 300 286 83.61      

Unscaled Zero Point Vibrational Energy (zpe) 1537.6 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 1467.0 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 QCISD/6-311G**
B
0.23077

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

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 1.511
O3 0.000 0.000 -1.511

Atom - Atom Distances (Å)
  Si1 O2 O3
Si11.51111.5111
O21.51113.0223
O31.51113.0223

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
Charges, Dipole, Quadrupole and Polarizability