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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2114.921547
Energy at 298.15K-2114.927849
HF Energy-2114.631831
Nuclear repulsion energy120.529466
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/6-31+G**
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 3105 2935 13.60      
2 A1 2267 2143 69.26      
3 A1 1335 1262 3.72      
4 A1 858 811 157.36      
5 A1 635 600 18.52      
6 A2 176 166 0.00      
7 E 3202 3027 11.45      
7 E 3202 3027 11.45      
8 E 2265 2141 148.10      
8 E 2265 2141 148.10      
9 E 1513 1431 2.71      
9 E 1513 1431 2.71      
10 E 916 866 3.27      
10 E 916 866 3.27      
11 E 864 816 74.97      
11 E 864 816 74.97      
12 E 497 470 17.55      
12 E 497 470 17.55      

Unscaled Zero Point Vibrational Energy (zpe) 13442.8 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 12708.8 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 QCISD/6-31+G**
ABC
1.79130 0.29044 0.29044

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.385
C2 0.000 0.000 -1.554
H3 0.000 1.438 0.928
H4 -1.245 -0.719 0.928
H5 1.245 -0.719 0.928
H6 0.000 -1.022 -1.933
H7 -0.885 0.511 -1.933
H8 0.885 0.511 -1.933

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.93891.53701.53701.53702.53352.53352.5335
C21.93892.86842.86842.86841.09031.09031.0903
H31.53702.86842.49052.49053.77343.13503.1350
H41.53702.86842.49052.49053.13503.13503.7734
H51.53702.86842.49052.49053.13503.77343.1350
H62.53351.09033.77343.13503.13501.77071.7707
H72.53351.09033.13503.13503.77341.77071.7707
H82.53351.09033.13503.77343.13501.77071.7707

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 110.347 Ge1 C2 H7 110.347
Ge1 C2 H8 110.347 C2 Ge1 H3 110.689
C2 Ge1 H4 110.689 C2 Ge1 H5 110.689
H3 Ge1 H4 108.226 H3 Ge1 H5 108.226
H4 Ge1 H5 108.226 H6 C2 H7 108.582
H6 C2 H8 108.582 H7 C2 H8 108.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability