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All results from a given calculation for GeO2 (Germanium dioxide)

using model chemistry: MP2/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-35.264675
Energy at 298.15K 
HF Energy-34.941842
Nuclear repulsion energy21.074974
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/CEP-31G
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 844 816 0.00 3.90 0.55 0.71
2 Σu 1115 1077 225.71 0.00 0.00 0.00
3 Πu 165 159 31.14 0.00 0.00 0.00
3 Πu 165 159 31.14 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1144.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1105.8 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/CEP-31G
B
0.19188

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

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 1.657
O3 0.000 0.000 -1.657

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.65721.6572
O21.65723.3144
O31.65723.3144

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