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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-2227.085368
Energy at 298.15K 
HF Energy-2226.727920
Nuclear repulsion energy176.753203
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=FULL/6-311+G(3df,2p)
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 876 876 0.00 51.53 0.10 0.19
2 Σu 1070 1070 78.27 0.00 0.00 0.00
3 Πu 203 203 35.27 0.00 0.00 0.00
3 Πu 203 203 35.27 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1175.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1175.2 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=FULL/6-311+G(3df,2p)
B
0.19866

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311+G(3df,2p)

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 1.629
O3 0.000 0.000 -1.629

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.62871.6287
O21.62873.2573
O31.62873.2573

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