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

using model chemistry: LSDA/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 LSDA/6-31G*
 hartrees
Energy at 0K-2113.995629
Energy at 298.15K-2114.001836
HF Energy-2113.995629
Nuclear repulsion energy120.914714
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 LSDA/6-31G*
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 3018 2961 1.56      
2 A1 2035 1997 53.10      
3 A1 1256 1233 6.27      
4 A1 802 787 85.43      
5 A1 646 634 15.63      
6 A2 179 176 0.00      
7 E 3116 3058 1.66      
7 E 3116 3058 1.66      
8 E 2068 2029 102.64      
8 E 2068 2029 102.64      
9 E 1436 1409 4.14      
9 E 1436 1409 4.14      
10 E 887 870 1.08      
10 E 887 870 1.08      
11 E 833 818 64.23      
11 E 833 818 64.23      
12 E 479 470 6.95      
12 E 479 470 6.95      

Unscaled Zero Point Vibrational Energy (zpe) 12787.0 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 12547.9 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 LSDA/6-31G*
ABC
1.77234 0.29481 0.29481

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.381
C2 0.000 0.000 -1.538
H3 0.000 1.443 0.931
H4 -1.249 -0.721 0.931
H5 1.249 -0.721 0.931
H6 0.000 -1.032 -1.922
H7 -0.894 0.516 -1.922
H8 0.894 0.516 -1.922

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.91931.54391.54391.54392.52362.52362.5236
C21.91932.85962.85962.85961.10091.10091.1009
H31.54392.85962.49882.49883.77643.12983.1298
H41.54392.85962.49882.49883.12983.12983.7764
H51.54392.85962.49882.49883.12983.77643.1298
H62.52361.10093.77643.12983.12981.78721.7872
H72.52361.10093.12983.12983.77641.78721.7872
H82.52361.10093.12983.77643.12981.78721.7872

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 110.400 Ge1 C2 H7 110.400
Ge1 C2 H8 110.400 C2 Ge1 H3 110.860
C2 Ge1 H4 110.860 C2 Ge1 H5 110.860
H3 Ge1 H4 108.047 H3 Ge1 H5 108.047
H4 Ge1 H5 108.047 H6 C2 H7 108.527
H6 C2 H8 108.527 H7 C2 H8 108.527
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge -0.151      
2 C -0.654      
3 H 0.065      
4 H 0.065      
5 H 0.065      
6 H 0.203      
7 H 0.203      
8 H 0.203      


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 -0.963 0.963
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.927 0.000 0.000
y 0.000 -26.927 0.000
z 0.000 0.000 -26.497
Traceless
 xyz
x -0.215 0.000 0.000
y 0.000 -0.215 0.000
z 0.000 0.000 0.430
Polar
3z2-r20.861
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 5.577 0.000 0.000
y 0.000 5.577 0.000
z 0.000 0.000 6.457


<r2> (average value of r2) Å2
<r2> 58.691
(<r2>)1/2 7.661