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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-2114.863630
Energy at 298.15K-2114.869980
HF Energy-2114.612890
Nuclear repulsion energy120.376916
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 MP2/6-31G**
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 3146 2946 4.59      
2 A1 2310 2164 62.61      
3 A1 1334 1249 2.01      
4 A1 873 818 160.58      
5 A1 637 597 17.80      
6 A2 195 182 0.00      
7 E 3255 3048 6.08      
7 E 3255 3048 6.08      
8 E 2315 2168 143.78      
8 E 2315 2168 143.78      
9 E 1529 1432 1.35      
9 E 1529 1432 1.35      
10 E 934 875 8.18      
10 E 934 875 8.18      
11 E 877 821 82.43      
11 E 877 821 82.43      
12 E 498 466 14.12      
12 E 498 466 14.12      

Unscaled Zero Point Vibrational Energy (zpe) 13655.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 12788.5 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 MP2/6-31G**
ABC
1.79924 0.28861 0.28861

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

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 -1.560
H3 0.000 1.434 0.927
H4 -1.242 -0.717 0.927
H5 1.242 -0.717 0.927
H6 0.000 -1.020 -1.937
H7 -0.884 0.510 -1.937
H8 0.884 0.510 -1.937

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.94751.53281.53281.53282.53792.53792.5379
C21.94752.87162.87162.87161.08761.08761.0876
H31.53282.87162.48452.48453.77203.13643.1364
H41.53282.87162.48452.48453.13643.13643.7720
H51.53282.87162.48452.48453.13643.77203.1364
H62.53791.08763.77203.13643.13641.76741.7674
H72.53791.08763.13643.13643.77201.76741.7674
H82.53791.08763.13643.77203.13641.76741.7674

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 110.238 Ge1 C2 H7 110.238
Ge1 C2 H8 110.238 C2 Ge1 H3 110.636
C2 Ge1 H4 110.636 C2 Ge1 H5 110.636
H3 Ge1 H4 108.282 H3 Ge1 H5 108.282
H4 Ge1 H5 108.282 H6 C2 H7 108.694
H6 C2 H8 108.694 H7 C2 H8 108.694
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability