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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-2114.842475
Energy at 298.15K-2114.848733
HF Energy-2114.590960
Nuclear repulsion energy119.306216
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 QCISD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3078 2931 8.04      
2 A1 2017 1921 57.39      
3 A1 1353 1288 1.65      
4 A1 826 787 126.74      
5 A1 629 599 15.92      
6 A2 177 169 0.00      
7 E 3166 3015 8.93      
7 E 3166 3015 8.93      
8 E 2030 1933 125.40      
8 E 2030 1933 125.40      
9 E 1524 1452 2.32      
9 E 1524 1452 2.32      
10 E 910 866 8.95      
10 E 910 866 8.95      
11 E 861 820 67.99      
11 E 861 820 67.99      
12 E 489 466 15.11      
12 E 489 466 15.11      

Unscaled Zero Point Vibrational Energy (zpe) 13019.9 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 12398.9 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 QCISD/6-31G*
ABC
1.74935 0.28543 0.28543

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.389
C2 0.000 0.000 -1.568
H3 0.000 1.461 0.943
H4 -1.265 -0.731 0.943
H5 1.265 -0.731 0.943
H6 0.000 -1.026 -1.952
H7 -0.889 0.513 -1.952
H8 0.889 0.513 -1.952

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95671.56251.56251.56252.55592.55592.5559
C21.95672.90482.90482.90481.09591.09591.0959
H31.56252.90482.53062.53063.81663.17293.1729
H41.56252.90482.53062.53063.17293.17293.8166
H51.56252.90482.53062.53063.17293.81663.1729
H62.55591.09593.81663.17293.17291.77771.7777
H72.55591.09593.17293.17293.81661.77771.7777
H82.55591.09593.17293.81663.17291.77771.7777

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 110.514 Ge1 C2 H7 110.514
Ge1 C2 H8 110.514 C2 Ge1 H3 110.760
C2 Ge1 H4 110.760 C2 Ge1 H5 110.760
H3 Ge1 H4 108.152 H3 Ge1 H5 108.152
H4 Ge1 H5 108.152 H6 C2 H7 108.408
H6 C2 H8 108.408 H7 C2 H8 108.408
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability