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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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 B2PLYP=FULLultrafine/TZVP
 hartrees
Energy at 0K-2227.032587
Energy at 298.15K 
HF Energy-2226.756714
Nuclear repulsion energy175.941762
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 B2PLYP=FULLultrafine/TZVP
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 858 858 0.00 39.04 0.15 0.27
2 Σu 1051 1051 74.45 0.00 0.00 0.00
3 Πu 181 181 32.70 0.00 0.00 0.00
3 Πu 181 181 32.70 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1135.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1135.3 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 B2PLYP=FULLultrafine/TZVP
B
0.19684

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

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 1.636
O3 0.000 0.000 -1.636

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.63621.6362
O21.63623.2724
O31.63623.2724

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