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: HF/CEP-121G

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 HF/CEP-121G
 hartrees
Energy at 0K-34.945464
Energy at 298.15K 
HF Energy-34.945464
Nuclear repulsion energy21.525925
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 HF/CEP-121G
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 827 755 0.00 62.54 0.19 0.32
2 Σu 933 851 2.94 0.00 0.00 0.00
3 Πu 203 186 71.60 0.00 0.00 0.00
3 Πu 203 186 71.60 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1083.2 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 988.4 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 HF/CEP-121G
B
0.20018

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

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 1.622
O3 0.000 0.000 -1.622

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.62251.6225
O21.62253.2450
O31.62253.2450

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 HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 1.206      
2 O -0.603      
3 O -0.603      


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 -19.325 0.000 0.000
y 0.000 -19.325 0.000
z 0.000 0.000 -39.194
Traceless
 xyz
x 9.935 0.000 0.000
y 0.000 9.935 0.000
z 0.000 0.000 -19.869
Polar
3z2-r2-39.738
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 2.144 0.000 0.000
y 0.000 2.144 0.000
z 0.000 0.000 6.261


<r2> (average value of r2) Å2
<r2> 47.797
(<r2>)1/2 6.914