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All results from a given calculation for GeO (Germanium monoxide)

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at PBEPBEultrafine/daug-cc-pVTZ
 hartrees
Energy at 0K-2151.918226
Energy at 298.15K 
HF Energy-2151.918226
Nuclear repulsion energy82.302022
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 PBEPBEultrafine/daug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 957 957 51.53 33.33 0.14 0.25

Unscaled Zero Point Vibrational Energy (zpe) 478.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 478.4 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 PBEPBEultrafine/daug-cc-pVTZ
B
0.47318

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.329
O2 0.000 0.000 -1.317

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6460
O21.6460

picture of Germanium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.827      
2 O -0.827      


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 3.205 3.205
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.648 0.000 0.000
y 0.000 -20.648 0.000
z 0.000 0.000 -26.673
Traceless
 xyz
x 3.012 0.000 0.000
y 0.000 3.012 0.000
z 0.000 0.000 -6.025
Polar
3z2-r2-12.050
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 4.338 0.000 0.000
y 0.000 4.338 0.000
z 0.000 0.000 6.208


<r2> (average value of r2) Å2
<r2> 31.490
(<r2>)1/2 5.612