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

using model chemistry: M06-2X/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at M06-2X/6-31G(2df,p)
 hartrees
Energy at 0K-2116.884186
Energy at 298.15K-2116.890408
HF Energy-2116.884186
Nuclear repulsion energy120.214090
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 M06-2X/6-31G(2df,p)
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 3068 2922 2.66      
2 A1 2190 2086 71.28      
3 A1 1265 1204 4.39      
4 A1 854 814 170.88      
5 A1 654 623 26.65      
6 A2 157 149 0.00      
7 E 3158 3008 4.16      
7 E 3158 3008 4.30      
8 E 2180 2076 158.83      
8 E 2180 2076 158.58      
9 E 1471 1401 1.43      
9 E 1471 1401 1.38      
10 E 899 856 17.46      
10 E 899 856 17.49      
11 E 837 797 83.89      
11 E 837 797 83.91      
12 E 476 454 13.34      
12 E 476 454 13.43      

Unscaled Zero Point Vibrational Energy (zpe) 13114.3 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 12490.1 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 M06-2X/6-31G(2df,p)
ABC
1.79404 0.28798 0.28798

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.388
C2 0.000 0.000 -1.559
H3 0.000 1.437 0.927
H4 -1.244 -0.718 0.927
H5 1.244 -0.718 0.927
H6 0.000 -1.021 -1.944
H7 -0.884 0.510 -1.944
H8 0.884 0.510 -1.944

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.94631.53491.53491.53492.54562.54562.5456
C21.94632.87142.87142.87141.09111.09111.0911
H31.53492.87142.48872.48873.77973.14443.1444
H41.53492.87142.48872.48873.14443.14443.7797
H51.53492.87142.48872.48873.14443.77973.1444
H62.54561.09113.77973.14443.14441.76771.7677
H72.54561.09113.14443.14443.77971.76771.7677
H82.54561.09113.14443.77973.14441.76771.7677

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 110.708 Ge1 C2 H7 110.708
Ge1 C2 H8 110.708 C2 Ge1 H3 110.587
C2 Ge1 H4 110.587 C2 Ge1 H5 110.587
H3 Ge1 H4 108.333 H3 Ge1 H5 108.333
H4 Ge1 H5 108.333 H6 C2 H7 108.206
H6 C2 H8 108.206 H7 C2 H8 108.206
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.177      
2 C -0.580      
3 H -0.019      
4 H -0.019      
5 H -0.019      
6 H 0.154      
7 H 0.154      
8 H 0.154      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.841 0.841
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.553 0.000 0.000
y 0.000 -27.553 0.000
z 0.000 0.000 -27.129
Traceless
 xyz
x -0.212 0.000 0.000
y 0.000 -0.212 0.000
z 0.000 0.000 0.424
Polar
3z2-r20.847
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.838 0.000 0.000
y 0.000 5.829 -0.002
z 0.000 -0.002 6.831


<r2> (average value of r2) Å2
<r2> 59.795
(<r2>)1/2 7.733