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

using model chemistry: B3PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B3PW91/3-21G*
 hartrees
Energy at 0K-2108.651567
Energy at 298.15K-2108.657785
HF Energy-2108.651567
Nuclear repulsion energy118.809447
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 B3PW91/3-21G*
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 3061 2937 5.70      
2 A1 2117 2031 64.90      
3 A1 1331 1277 9.35      
4 A1 833 799 128.11      
5 A1 606 581 12.42      
6 A2 150 144 0.00      
7 E 3152 3024 5.95      
7 E 3152 3024 5.95      
8 E 2128 2042 145.29      
8 E 2128 2042 145.30      
9 E 1527 1465 4.49      
9 E 1527 1465 4.49      
10 E 905 868 0.46      
10 E 905 868 0.46      
11 E 869 834 83.36      
11 E 869 834 83.36      
12 E 488 468 9.07      
12 E 488 468 9.07      

Unscaled Zero Point Vibrational Energy (zpe) 13118.0 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 12585.4 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 B3PW91/3-21G*
ABC
1.75022 0.28119 0.28119

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.392
C2 0.000 0.000 -1.583
H3 0.000 1.457 0.937
H4 -1.262 -0.729 0.937
H5 1.262 -0.729 0.937
H6 0.000 -1.030 -1.955
H7 -0.892 0.515 -1.955
H8 0.892 0.515 -1.955

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.97541.55591.55591.55592.56312.56312.5631
C21.97542.91122.91122.91121.09521.09521.0952
H31.55592.91122.52432.52433.81443.16943.1694
H41.55592.91122.52432.52433.16943.16943.8144
H51.55592.91122.52432.52433.16943.81443.1694
H62.56311.09523.81443.16943.16941.78461.7846
H72.56311.09523.16943.16943.81441.78461.7846
H82.56311.09523.16943.81443.16941.78461.7846

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 109.821 Ge1 C2 H7 109.821
Ge1 C2 H8 109.821 C2 Ge1 H3 110.493
C2 Ge1 H4 110.493 C2 Ge1 H5 110.493
H3 Ge1 H4 108.430 H3 Ge1 H5 108.430
H4 Ge1 H5 108.430 H6 C2 H7 109.119
H6 C2 H8 109.119 H7 C2 H8 109.119
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.101      
2 C -0.824      
3 H 0.017      
4 H 0.017      
5 H 0.017      
6 H 0.223      
7 H 0.223      
8 H 0.223      


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 -0.809 0.809
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.960 0.000 0.000
y 0.000 -26.960 0.000
z 0.000 0.000 -26.546
Traceless
 xyz
x -0.207 0.000 0.000
y 0.000 -0.207 0.000
z 0.000 0.000 0.414
Polar
3z2-r20.828
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 5.110 0.000 0.000
y 0.000 5.110 0.000
z 0.000 0.000 5.956


<r2> (average value of r2) Å2
<r2> 60.367
(<r2>)1/2 7.770