return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for GeH3CH3 (methyl germane)

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-2117.225203
Energy at 298.15K 
HF Energy-2116.775387
Nuclear repulsion energy120.436249
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 QCISD(T)/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/cc-pVTZ
ABC
1.80062 0.28857 0.28857

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.388
C2 0.000 0.000 -1.559
H3 0.000 1.433 0.918
H4 -1.241 -0.716 0.918
H5 1.241 -0.716 0.918
H6 0.000 -1.021 -1.941
H7 -0.885 0.511 -1.941
H8 0.885 0.511 -1.941

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.94741.52761.52761.52762.54352.54352.5435
C21.94742.86162.86162.86161.09061.09061.0906
H31.52762.86162.48182.48183.76793.13153.1315
H41.52762.86162.48182.48183.13153.13153.7679
H51.52762.86162.48182.48183.13153.76793.1315
H62.54351.09063.76793.13153.13151.76921.7692
H72.54351.09063.13153.13153.76791.76921.7692
H82.54351.09063.13153.76793.13151.76921.7692

picture of methyl germane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Ge1 C2 H6 110.503 Ge1 C2 H7 110.503
Ge1 C2 H8 110.503 C2 Ge1 H3 110.285
C2 Ge1 H4 110.285 C2 Ge1 H5 110.285
H3 Ge1 H4 108.645 H3 Ge1 H5 108.645
H4 Ge1 H5 108.645 H6 C2 H7 108.420
H6 C2 H8 108.420 H7 C2 H8 108.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability