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All results from a given calculation for GeH3CH3 (methyl germane)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-2117.052338
Energy at 298.15K 
HF Energy-2116.689753
Nuclear repulsion energy119.364649
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 CCSD(T)=FULL/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/aug-cc-pVDZ
ABC
1.76871 0.28339 0.28339

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.392
C2 0.000 0.000 -1.573
H3 0.000 1.444 0.925
H4 -1.250 -0.722 0.925
H5 1.250 -0.722 0.925
H6 0.000 -1.033 -1.961
H7 -0.895 0.517 -1.961
H8 0.895 0.517 -1.961

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96461.53921.53921.53922.56982.56982.5698
C21.96462.88502.88502.88501.10371.10371.1037
H31.53922.88502.50102.50103.80333.16063.1606
H41.53922.88502.50102.50103.16063.16063.8033
H51.53922.88502.50102.50103.16063.80333.1606
H62.56981.10373.80333.16063.16061.78951.7895
H72.56981.10373.16063.16063.80331.78951.7895
H82.56981.10373.16063.80333.16061.78951.7895

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 110.604 Ge1 C2 H7 110.604
Ge1 C2 H8 110.604 C2 Ge1 H3 110.261
C2 Ge1 H4 110.261 C2 Ge1 H5 110.261
H3 Ge1 H4 108.670 H3 Ge1 H5 108.670
H4 Ge1 H5 108.670 H6 C2 H7 108.315
H6 C2 H8 108.315 H7 C2 H8 108.315
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability