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: QCISD/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 QCISD/3-21G
 hartrees
Energy at 0K-436.555358
Energy at 298.15K-436.554846
HF Energy-436.216936
Nuclear repulsion energy84.881064
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/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 838 812 0.00      
2 Σu 1225 1187 0.35      
3 Πu 68 66 36.81      
3 Πu 68 66 36.81      

Unscaled Zero Point Vibrational Energy (zpe) 1099.2 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1065.3 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/3-21G
B
0.20688

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.596
O3 0.000 0.000 -1.596

Atom - Atom Distances (Å)
  Si1 O2 O3
Si11.59601.5960
O21.59603.1920
O31.59603.1920

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