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

using model chemistry: CID/6-31G*

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/6-31G*
 hartrees
Energy at 0K-2114.819455
Energy at 298.15K-2114.825771
HF Energy-2114.591360
Nuclear repulsion energy119.711368
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/6-31G*
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 3132 2893 7.23      
2 A1 2070 1912 63.04      
3 A1 1375 1270 2.86      
4 A1 853 788 144.37      
5 A1 640 591 17.13      
6 A2 178 164 0.00      
7 E 3222 2976 7.82      
7 E 3222 2976 7.82      
8 E 2081 1922 139.93      
8 E 2081 1922 139.93      
9 E 1547 1429 2.51      
9 E 1547 1429 2.51      
10 E 927 856 3.22      
10 E 927 856 3.22      
11 E 884 817 83.87      
11 E 884 817 83.87      
12 E 501 463 16.67      
12 E 501 463 16.67      

Unscaled Zero Point Vibrational Energy (zpe) 13285.6 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 12272.0 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/6-31G*
ABC
1.76507 0.28704 0.28704

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.387
C2 0.000 0.000 -1.562
H3 0.000 1.454 0.939
H4 -1.259 -0.727 0.939
H5 1.259 -0.727 0.939
H6 0.000 -1.022 -1.945
H7 -0.885 0.511 -1.945
H8 0.885 0.511 -1.945

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.94921.55521.55521.55522.54612.54612.5461
C21.94922.89292.89292.89291.09141.09141.0914
H31.55522.89292.51852.51853.80093.16053.1605
H41.55522.89292.51852.51853.16053.16053.8009
H51.55522.89292.51852.51853.16053.80093.1605
H62.54611.09143.80093.16053.16051.77021.7702
H72.54611.09143.16053.16053.80091.77021.7702
H82.54611.09143.16053.80093.16051.77021.7702

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 110.530 Ge1 C2 H7 110.530
Ge1 C2 H8 110.530 C2 Ge1 H3 110.779
C2 Ge1 H4 110.779 C2 Ge1 H5 110.779
H3 Ge1 H4 108.133 H3 Ge1 H5 108.133
H4 Ge1 H5 108.133 H6 C2 H7 108.392
H6 C2 H8 108.392 H7 C2 H8 108.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability