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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-2227.010356
Energy at 298.15K 
HF Energy-2226.696429
Nuclear repulsion energy176.255846
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/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 862 862 0.00 32.37 0.14 0.24
2 Σu 1059 1059 53.04 0.00 0.00 0.00
3 Πu 187 187 28.58 0.00 0.00 0.00
3 Πu 187 187 28.58 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1148.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1148.0 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/6-311G*
B
0.19755

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 1.633
O3 0.000 0.000 -1.633

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.63331.6333
O21.63333.2665
O31.63333.2665

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