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

using model chemistry: B1B95/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B1B95/6-31G*
 hartrees
Energy at 0K-2116.899782
Energy at 298.15K-2116.906068
HF Energy-2116.899782
Nuclear repulsion energy120.565046
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 B1B95/6-31G*
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 3097 2940 6.05      
2 A1 2085 1979 67.66      
3 A1 1321 1254 2.68      
4 A1 842 799 131.55      
5 A1 639 607 16.41      
6 A2 177 168 0.00      
7 E 3190 3029 6.29      
7 E 3190 3029 6.29      
8 E 2107 2000 140.48      
8 E 2107 2000 140.47      
9 E 1505 1428 2.42      
9 E 1505 1428 2.42      
10 E 916 870 0.09      
10 E 916 870 0.09      
11 E 868 824 80.10      
11 E 868 824 80.10      
12 E 497 472 12.66      
12 E 497 472 12.66      

Unscaled Zero Point Vibrational Energy (zpe) 13164.2 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 12496.8 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 B1B95/6-31G*
ABC
1.78762 0.29112 0.29112

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.385
C2 0.000 0.000 -1.551
H3 0.000 1.440 0.930
H4 -1.247 -0.720 0.930
H5 1.247 -0.720 0.930
H6 0.000 -1.022 -1.932
H7 -0.885 0.511 -1.932
H8 0.885 0.511 -1.932

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.93531.54001.54001.54002.53222.53222.5322
C21.93532.86862.86862.86861.09111.09111.0911
H31.54002.86862.49442.49443.77563.13673.1367
H41.54002.86862.49442.49443.13673.13673.7756
H51.54002.86862.49442.49443.13673.77563.1367
H62.53221.09113.77563.13673.13671.77061.7706
H72.53221.09113.13673.13673.77561.77061.7706
H82.53221.09113.13673.77563.13671.77061.7706

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 110.456 Ge1 C2 H7 110.456
Ge1 C2 H8 110.456 C2 Ge1 H3 110.746
C2 Ge1 H4 110.746 C2 Ge1 H5 110.746
H3 Ge1 H4 108.167 H3 Ge1 H5 108.167
H4 Ge1 H5 108.167 H6 C2 H7 108.469
H6 C2 H8 108.469 H7 C2 H8 108.469
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.020      
2 C -0.659      
3 H 0.024      
4 H 0.024      
5 H 0.024      
6 H 0.189      
7 H 0.189      
8 H 0.189      


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 -0.879 0.879
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.010 0.000 0.000
y 0.000 -27.010 0.000
z 0.000 0.000 -26.751
Traceless
 xyz
x -0.129 0.000 0.000
y 0.000 -0.129 0.000
z 0.000 0.000 0.259
Polar
3z2-r20.517
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 5.383 0.000 0.000
y 0.000 5.384 0.000
z 0.000 0.000 6.261


<r2> (average value of r2) Å2
<r2> 59.129
(<r2>)1/2 7.690