return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/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=FULL/6-31G
 hartrees
Energy at 0K-2114.612200
Energy at 298.15K-2114.618548
HF Energy-2114.444880
Nuclear repulsion energy119.426094
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=FULL/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 3084 2930 10.35      
2 A1 2184 2075 76.61      
3 A1 1389 1320 9.98      
4 A1 866 823 225.45      
5 A1 615 584 14.08      
6 A2 204 194 0.00      
7 E 3191 3032 11.06      
7 E 3191 3032 11.06      
8 E 2169 2061 191.88      
8 E 2169 2061 191.88      
9 E 1547 1470 3.96      
9 E 1547 1470 3.96      
10 E 941 894 0.31      
10 E 941 894 0.31      
11 E 903 858 122.77      
11 E 903 858 122.77      
12 E 484 459 21.45      
12 E 484 459 21.45      

Unscaled Zero Point Vibrational Energy (zpe) 13406.0 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 12737.0 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 MP2=FULL/6-31G
ABC
1.75646 0.28444 0.28444

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.391
C2 0.000 0.000 -1.573
H3 0.000 1.453 0.919
H4 -1.258 -0.727 0.919
H5 1.258 -0.727 0.919
H6 0.000 -1.031 -1.944
H7 -0.893 0.516 -1.944
H8 0.893 0.516 -1.944

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96431.54601.54601.54602.55302.55302.5530
C21.96432.88502.88502.88501.09591.09591.0959
H31.54602.88502.51672.51673.79093.14273.1427
H41.54602.88502.51672.51673.14273.14273.7909
H51.54602.88502.51672.51673.14273.79093.1427
H62.55301.09593.79093.14273.14271.78591.7859
H72.55301.09593.14273.14273.79091.78591.7859
H82.55301.09593.14273.79093.14271.78591.7859

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 109.802 Ge1 C2 H7 109.802
Ge1 C2 H8 109.802 C2 Ge1 H3 109.973
C2 Ge1 H4 109.973 C2 Ge1 H5 109.973
H3 Ge1 H4 108.964 H3 Ge1 H5 108.964
H4 Ge1 H5 108.964 H6 C2 H7 109.139
H6 C2 H8 109.139 H7 C2 H8 109.139
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability