return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B2PLYP/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/6-311G**
 hartrees
Energy at 0K-2226.879881
Energy at 298.15K 
HF Energy-2226.696045
Nuclear repulsion energy175.817955
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/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 863 863 0.00 32.56 0.14 0.24
2 Σu 1063 1063 53.48 0.00 0.00 0.00
3 Πu 187 187 29.18 0.00 0.00 0.00
3 Πu 187 187 29.18 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1149.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1149.4 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/6-311G**
B
0.19657

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/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 1.637
O3 0.000 0.000 -1.637

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.63731.6373
O21.63733.2747
O31.63733.2747

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
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.942      
2 O -0.471      
3 O -0.471      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.684 0.000 0.000
y 0.000 -24.684 0.000
z 0.000 0.000 -36.671
Traceless
 xyz
x 5.993 0.000 0.000
y 0.000 5.993 0.000
z 0.000 0.000 -11.987
Polar
3z2-r2-23.974
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.025 0.000 0.000
y 0.000 3.025 0.000
z 0.000 0.000 6.459


<r2> (average value of r2) Å2
<r2> 60.806
(<r2>)1/2 7.798