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: MP4=FULL/cc-pVTZ-PP

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 MP4=FULL/cc-pVTZ-PP
 hartrees
Energy at 0K-443.877048
Energy at 298.15K 
HF Energy-443.098810
Nuclear repulsion energy124.103629
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 MP4=FULL/cc-pVTZ-PP
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 856 856        
2 Σu 1094 1094        
3 Πu 185 185        
3 Πu 185 185        

Unscaled Zero Point Vibrational Energy (zpe) 1159.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1159.6 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 MP4=FULL/cc-pVTZ-PP
B
0.19660

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ-PP

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
O21.63723.2744
O31.63723.2744

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