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: CISD/cc-pVTZ-PP

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 CISD/cc-pVTZ-PP
 hartrees
Energy at 0K-368.646387
Energy at 298.15K 
HF Energy-368.279082
Nuclear repulsion energy57.984802
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 CISD/cc-pVTZ-PP
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 1081 1081 67.42      

Unscaled Zero Point Vibrational Energy (zpe) 540.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 540.6 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 CISD/cc-pVTZ-PP
B
0.49692

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.321
O2 0.000 0.000 -1.285

Atom - Atom Distances (Å)
  Ge1 O2
Ge11.6062
O21.6062

picture of Germanium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability