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 GeO (Germanium monoxide)

using model chemistry: TPSSh/cc-pV(T+d)Z

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 TPSSh/cc-pV(T+d)Z
 hartrees
Energy at 0K-2152.258008
Energy at 298.15K 
HF Energy-2152.258008
Nuclear repulsion energy83.125176
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 TPSSh/cc-pV(T+d)Z
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 1005 1005 51.60 18.78 0.25 0.40

Unscaled Zero Point Vibrational Energy (zpe) 502.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 502.5 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 TPSSh/cc-pV(T+d)Z
B
0.48269

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pV(T+d)Z

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 -1.304

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6297
O21.6297

picture of Germanium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.455      
2 O -0.455      


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 3.055 3.055
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.797 0.000 0.000
y 0.000 3.797 0.000
z 0.000 0.000 5.241


<r2> (average value of r2) Å2
<r2> 30.923
(<r2>)1/2 5.561