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 GeO2 (Germanium 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-2225.502884
Energy at 298.15K-2225.503301
HF Energy-2224.995360
Nuclear repulsion energy175.836059
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 862 823 0.00      
2 Σu 1043 995 30.09      
3 Πu 186 178 34.86      
3 Πu 186 178 34.86      

Unscaled Zero Point Vibrational Energy (zpe) 1138.8 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 1086.5 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
0.19661

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)
Ge1 0.000 0.000 0.000
O2 0.000 0.000 1.637
O3 0.000 0.000 -1.637

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.63721.6372
O21.63723.2743
O31.63723.2743

picture of Germanium dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Ge1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability