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

using model chemistry: LSDA/STO-3G

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/STO-3G
 hartrees
Energy at 0K-2091.436126
Energy at 298.15K-2091.442044
HF Energy-2091.436126
Nuclear repulsion energy128.390782
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/STO-3G
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 3299 2955 1.25      
2 A1 2390 2140 3.34      
3 A1 1508 1351 2.12      
4 A1 787 705 22.18      
5 A1 535 479 7.19      
6 A2 127 113 0.00      
7 E 3450 3089 0.02      
7 E 3450 3089 0.02      
8 E 2208 1978 3.81      
8 E 2208 1978 3.81      
9 E 1670 1496 5.63      
9 E 1670 1496 5.63      
10 E 1015 908 21.52      
10 E 1015 908 21.52      
11 E 867 777 12.28      
11 E 867 777 12.28      
12 E 496 444 1.64      
12 E 496 444 1.64      

Unscaled Zero Point Vibrational Energy (zpe) 14029.0 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 12563.0 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 LSDA/STO-3G
ABC
2.03315 0.32565 0.32565

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.370
C2 0.000 0.000 -1.453
H3 0.000 1.309 0.835
H4 -1.134 -0.654 0.835
H5 1.134 -0.654 0.835
H6 0.000 -1.014 -1.872
H7 -0.879 0.507 -1.872
H8 0.879 0.507 -1.872

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.82211.38931.38931.38932.46002.46002.4600
C21.82212.63592.63592.63591.09761.09761.0976
H31.38932.63592.26702.26703.56732.95672.9567
H41.38932.63592.26702.26702.95672.95673.5673
H51.38932.63592.26702.26702.95673.56732.9567
H62.46001.09763.56732.95672.95671.75711.7571
H72.46001.09762.95672.95673.56731.75711.7571
H82.46001.09762.95673.56732.95671.75711.7571

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 112.440 Ge1 C2 H7 112.440
Ge1 C2 H8 112.440 C2 Ge1 H3 109.591
C2 Ge1 H4 109.591 C2 Ge1 H5 109.591
H3 Ge1 H4 109.351 H3 Ge1 H5 109.351
H4 Ge1 H5 109.351 H6 C2 H7 106.346
H6 C2 H8 106.346 H7 C2 H8 106.346
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.253      
2 C -0.421      
3 H -0.040      
4 H -0.040      
5 H -0.040      
6 H 0.096      
7 H 0.096      
8 H 0.096      


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 -0.182 0.182
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.742 0.000 0.000
y 0.000 -24.742 0.000
z 0.000 0.000 -24.829
Traceless
 xyz
x 0.044 0.000 0.000
y 0.000 0.044 0.000
z 0.000 0.000 -0.088
Polar
3z2-r2-0.176
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 2.072 0.000 0.000
y 0.000 2.072 0.000
z 0.000 0.000 2.530


<r2> (average value of r2) Å2
<r2> 53.330
(<r2>)1/2 7.303