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

using model chemistry: CCD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-2117.216727
Energy at 298.15K-2117.223020
HF Energy-2116.775834
Nuclear repulsion energy120.658232
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 CCD/aug-cc-pVTZ
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 3073 2941 8.13      
2 A1 2212 2117 67.30      
3 A1 1294 1239 3.57      
4 A1 873 836 159.13      
5 A1 628 601 18.44      
6 A2 160 153 0.00      
7 E 3161 3025 7.54      
7 E 3161 3025 7.54      
8 E 2218 2122 151.13      
8 E 2218 2122 151.13      
9 E 1489 1425 2.00      
9 E 1489 1425 2.00      
10 E 927 887 16.32      
10 E 927 887 16.32      
11 E 848 812 66.93      
11 E 848 812 66.93      
12 E 500 478 13.86      
12 E 500 478 13.86      

Unscaled Zero Point Vibrational Energy (zpe) 13262.7 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 12692.4 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 CCD/aug-cc-pVTZ
ABC
1.80559 0.28971 0.28971

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

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 -1.556
H3 0.000 1.431 0.916
H4 -1.239 -0.715 0.916
H5 1.239 -0.715 0.916
H6 0.000 -1.020 -1.936
H7 -0.884 0.510 -1.936
H8 0.884 0.510 -1.936

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.94381.52511.52511.52512.53782.53782.5378
C21.94382.85632.85632.85631.08881.08881.0888
H31.52512.85632.47792.47793.76053.12443.1244
H41.52512.85632.47792.47793.12443.12443.7605
H51.52512.85632.47792.47793.12443.76053.1244
H62.53781.08883.76053.12443.12441.76741.7674
H72.53781.08883.12443.12443.76051.76741.7674
H82.53781.08883.12443.76053.12441.76741.7674

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 110.413 Ge1 C2 H7 110.413
Ge1 C2 H8 110.413 C2 Ge1 H3 110.271
C2 Ge1 H4 110.271 C2 Ge1 H5 110.271
H3 Ge1 H4 108.660 H3 Ge1 H5 108.660
H4 Ge1 H5 108.660 H6 C2 H7 108.513
H6 C2 H8 108.513 H7 C2 H8 108.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability