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

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-2215.978927
Energy at 298.15K 
HF Energy-2215.837875
Nuclear repulsion energy173.436251
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/3-21G
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 866 824 0.00 24.56 0.07 0.13
2 Σu 1051 1001 18.47 0.00 0.00 0.00
3 Πu 88i 84i 15.55 0.00 0.00 0.00
3 Πu 88i 84i 15.55 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 870.5 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 828.7 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/3-21G
B
0.19128

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

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 1.660
O3 0.000 0.000 -1.660

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.65981.6598
O21.65983.3196
O31.65983.3196

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