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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-2106.653118
Energy at 298.15K-2106.659438
HF Energy-2106.481395
Nuclear repulsion energy118.736426
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 3087 2875 9.22      
2 A1 2048 1908 68.26      
3 A1 1416 1320 10.45      
4 A1 873 813 233.66      
5 A1 631 588 14.23      
6 A2 168 156 0.00      
7 E 3158 2942 11.00      
7 E 3158 2942 11.00      
8 E 2033 1894 175.05      
8 E 2033 1894 175.05      
9 E 1555 1449 5.49      
9 E 1555 1449 5.49      
10 E 930 866 46.48      
10 E 930 866 46.48      
11 E 899 838 86.26      
11 E 899 838 86.26      
12 E 493 459 18.83      
12 E 493 459 18.83      

Unscaled Zero Point Vibrational Energy (zpe) 13177.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 12276.6 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
1.75028 0.28083 0.28083

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 -1.580
H3 0.000 1.463 0.931
H4 -1.267 -0.731 0.931
H5 1.267 -0.731 0.931
H6 0.000 -1.023 -1.970
H7 -0.886 0.511 -1.970
H8 0.886 0.511 -1.970

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.97321.55811.55811.55812.57522.57522.5752
C21.97322.90552.90552.90551.09481.09481.0948
H31.55812.90552.53322.53323.81993.17853.1785
H41.55812.90552.53322.53323.17853.17853.8199
H51.55812.90552.53322.53323.17853.81993.1785
H62.57521.09483.81993.17853.17851.77181.7718
H72.57521.09483.17853.17853.81991.77181.7718
H82.57521.09483.17853.81993.17851.77181.7718

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 110.872 Ge1 C2 H7 110.872
Ge1 C2 H8 110.872 C2 Ge1 H3 110.173
C2 Ge1 H4 110.173 C2 Ge1 H5 110.173
H3 Ge1 H4 108.760 H3 Ge1 H5 108.760
H4 Ge1 H5 108.760 H6 C2 H7 108.035
H6 C2 H8 108.035 H7 C2 H8 108.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability