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

using model chemistry: CCSD(T)/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)/cc-pVDZ
 hartrees
Energy at 0K-2117.014933
Energy at 298.15K 
HF Energy-2116.687516
Nuclear repulsion energy119.176168
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)/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pVDZ
ABC
1.76463 0.28242 0.28242

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 -1.576
H3 0.000 1.444 0.929
H4 -1.251 -0.722 0.929
H5 1.251 -0.722 0.929
H6 0.000 -1.036 -1.962
H7 -0.897 0.518 -1.962
H8 0.897 0.518 -1.962

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96851.54101.54101.54102.57222.57222.5722
C21.96852.89212.89212.89211.10551.10551.1055
H31.54102.89212.50182.50183.80963.16603.1660
H41.54102.89212.50182.50183.16603.16603.8096
H51.54102.89212.50182.50183.16603.80963.1660
H62.57221.10553.80963.16603.16601.79441.7944
H72.57221.10553.16603.16603.80961.79441.7944
H82.57221.10553.16603.80963.16601.79441.7944

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 110.426 Ge1 C2 H7 110.426
Ge1 C2 H8 110.426 C2 Ge1 H3 110.398
C2 Ge1 H4 110.398 C2 Ge1 H5 110.398
H3 Ge1 H4 108.529 H3 Ge1 H5 108.529
H4 Ge1 H5 108.529 H6 C2 H7 108.500
H6 C2 H8 108.500 H7 C2 H8 108.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability