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

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-2225.929780
Energy at 298.15K 
HF Energy-2225.132667
Nuclear repulsion energy177.878149
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/aug-cc-pVQZ
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 923 876 0.00 41.39 0.05 0.10
2 Σu 1129 1072 105.17 0.00 0.00 0.00
3 Πu 200 190 34.42 0.00 0.00 0.00
3 Πu 200 190 34.42 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1225.8 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 1164.1 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/aug-cc-pVQZ
B
0.20120

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

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 1.618
O3 0.000 0.000 -1.618

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.61841.6184
O21.61843.2367
O31.61843.2367

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