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

using model chemistry: B3LYPultrafine/aug-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 B3LYPultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-2152.349180
Energy at 298.15K 
HF Energy-2152.349180
Nuclear repulsion energy83.037271
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 B3LYPultrafine/aug-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 1001 968 66.46 31.47 0.15 0.27

Unscaled Zero Point Vibrational Energy (zpe) 500.3 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 484.1 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 B3LYPultrafine/aug-cc-pVTZ
B
0.48167

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.326
O2 0.000 0.000 -1.305

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6314
O21.6314

picture of Germanium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.696      
2 O -0.696      


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 3.498 3.498
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.493 0.000 0.000
y 0.000 -20.493 0.000
z 0.000 0.000 -27.012
Traceless
 xyz
x 3.259 0.000 0.000
y 0.000 3.259 0.000
z 0.000 0.000 -6.519
Polar
3z2-r2-13.038
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 4.158 0.000 0.000
y 0.000 4.158 0.000
z 0.000 0.000 5.898


<r2> (average value of r2) Å2
<r2> 31.191
(<r2>)1/2 5.585