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

using model chemistry: CCSD(T)=FULL/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/cc-pVDZ
 hartrees
Energy at 0K-2117.028269
Energy at 298.15K 
HF Energy-2116.687576
Nuclear repulsion energy119.321336
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/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/cc-pVDZ
ABC
1.76636 0.28332 0.28332

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/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 0.928
H4 -1.251 -0.722 0.928
H5 1.251 -0.722 0.928
H6 0.000 -1.035 -1.959
H7 -0.896 0.517 -1.959
H8 0.896 0.517 -1.959

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96501.54061.54061.54062.56852.56852.5685
C21.96502.88862.88862.88861.10451.10451.1045
H31.54062.88862.50122.50123.80573.16223.1622
H41.54062.88862.50122.50123.16223.16223.8057
H51.54062.88862.50122.50123.16223.80573.1622
H62.56851.10453.80573.16223.16221.79261.7926
H72.56851.10453.16223.16223.80571.79261.7927
H82.56851.10453.16223.80573.16221.79261.7927

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 110.438 Ge1 C2 H7 110.438
Ge1 C2 H8 110.438 C2 Ge1 H3 110.390
C2 Ge1 H4 110.390 C2 Ge1 H5 110.390
H3 Ge1 H4 108.537 H3 Ge1 H5 108.537
H4 Ge1 H5 108.537 H6 C2 H7 108.487
H6 C2 H8 108.487 H7 C2 H8 108.487
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability