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

using model chemistry: BLYP/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at BLYP/3-21G*
 hartrees
Energy at 0K-2108.650827
Energy at 298.15K-2108.656950
HF Energy-2108.650827
Nuclear repulsion energy117.608954
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 BLYP/3-21G*
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 2981 2962 7.95      
2 A1 2052 2039 63.19      
3 A1 1295 1287 2.34      
4 A1 812 806 122.52      
5 A1 574 570 9.87      
6 A2 142 141 0.00      
7 E 3060 3040 9.46      
7 E 3060 3040 9.46      
8 E 2069 2055 141.18      
8 E 2069 2055 141.18      
9 E 1501 1491 2.61      
9 E 1501 1491 2.61      
10 E 881 875 1.31      
10 E 881 875 1.31      
11 E 847 841 72.52      
11 E 847 841 72.52      
12 E 472 469 8.09      
12 E 472 469 8.09      

Unscaled Zero Point Vibrational Energy (zpe) 12756.8 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 12673.9 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 BLYP/3-21G*
ABC
1.72600 0.27470 0.27470

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.397
C2 0.000 0.000 -1.604
H3 0.000 1.468 0.947
H4 -1.272 -0.734 0.947
H5 1.272 -0.734 0.947
H6 0.000 -1.037 -1.975
H7 -0.898 0.518 -1.975
H8 0.898 0.518 -1.975

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge12.00061.56781.56781.56782.58892.58892.5889
C22.00062.94302.94302.94301.10131.10131.1013
H31.56782.94302.54302.54303.84893.20123.2012
H41.56782.94302.54302.54303.20123.20123.8489
H51.56782.94302.54302.54303.20123.84893.2012
H62.58891.10133.84893.20123.20121.79561.7956
H72.58891.10133.20123.20123.84891.79561.7956
H82.58891.10133.20123.84893.20121.79561.7956

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 109.722 Ge1 C2 H7 109.722
Ge1 C2 H8 109.722 C2 Ge1 H3 110.535
C2 Ge1 H4 110.535 C2 Ge1 H5 110.535
H3 Ge1 H4 108.387 H3 Ge1 H5 108.387
H4 Ge1 H5 108.387 H6 C2 H7 109.219
H6 C2 H8 109.219 H7 C2 H8 109.219
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.051      
2 C -0.695      
3 H 0.024      
4 H 0.024      
5 H 0.024      
6 H 0.191      
7 H 0.191      
8 H 0.191      


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 -0.834 0.834
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.180 0.000 0.000
y 0.000 -27.180 0.000
z 0.000 0.000 -26.663
Traceless
 xyz
x -0.259 0.000 0.000
y 0.000 -0.259 0.000
z 0.000 0.000 0.517
Polar
3z2-r21.034
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 5.198 0.000 0.000
y 0.000 5.198 0.000
z 0.000 0.000 6.193


<r2> (average value of r2) Å2
<r2> 61.427
(<r2>)1/2 7.838