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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-2106.858519
Energy at 298.15K-2106.864806
HF Energy-2106.650188
Nuclear repulsion energy118.420782
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 CID/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3086 2872 7.99      
2 A1 2139 1991 57.99      
3 A1 1391 1294 3.94      
4 A1 857 797 143.84      
5 A1 615 572 12.03      
6 A2 157 146 0.00      
7 E 3166 2946 8.86      
7 E 3166 2946 8.86      
8 E 2141 1992 135.14      
8 E 2141 1992 135.14      
9 E 1571 1462 3.08      
9 E 1571 1462 3.08      
10 E 929 865 2.12      
10 E 929 865 2.12      
11 E 894 832 84.13      
11 E 894 832 84.13      
12 E 498 464 12.38      
12 E 498 464 12.38      

Unscaled Zero Point Vibrational Energy (zpe) 13320.6 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 12394.8 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 CID/3-21G*
ABC
1.74704 0.27882 0.27882

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.394
C2 0.000 0.000 -1.590
H3 0.000 1.460 0.941
H4 -1.265 -0.730 0.941
H5 1.265 -0.730 0.941
H6 0.000 -1.029 -1.963
H7 -0.891 0.514 -1.963
H8 0.891 0.514 -1.963

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.98441.55941.55941.55942.57212.57212.5721
C21.98442.92252.92252.92251.09451.09451.0945
H31.55942.92252.52942.52943.82513.18183.1818
H41.55942.92252.52942.52943.18183.18183.8251
H51.55942.92252.52942.52943.18183.82513.1818
H62.57211.09453.82513.18183.18181.78221.7822
H72.57211.09453.18183.18183.82511.78221.7822
H82.57211.09453.18183.82513.18181.78221.7822

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 109.918 Ge1 C2 H7 109.918
Ge1 C2 H8 109.918 C2 Ge1 H3 110.534
C2 Ge1 H4 110.534 C2 Ge1 H5 110.534
H3 Ge1 H4 108.387 H3 Ge1 H5 108.387
H4 Ge1 H5 108.387 H6 C2 H7 109.021
H6 C2 H8 109.021 H7 C2 H8 109.021
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability