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

using model chemistry: BLYP/6-311G*

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/6-311G*
 hartrees
Energy at 0K-2118.694951
Energy at 298.15K-2118.701114
HF Energy-2118.694951
Nuclear repulsion energy118.382441
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/6-311G*
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 2971 2964 13.32      
2 A1 2052 2047 71.65      
3 A1 1271 1267 0.90      
4 A1 820 818 149.89      
5 A1 562 560 15.42      
6 A2 160 159 0.00      
7 E 3045 3037 14.71      
7 E 3045 3037 14.71      
8 E 2062 2057 150.79      
8 E 2062 2057 150.80      
9 E 1457 1453 3.50      
9 E 1457 1453 3.50      
10 E 883 881 1.12      
10 E 883 881 1.12      
11 E 839 837 77.14      
11 E 839 837 77.14      
12 E 484 483 14.62      
12 E 484 483 14.62      

Unscaled Zero Point Vibrational Energy (zpe) 12686.7 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12655.0 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 BLYP/6-311G*
ABC
1.75759 0.27785 0.27785

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.395
C2 0.000 0.000 -1.591
H3 0.000 1.454 0.941
H4 -1.259 -0.727 0.941
H5 1.259 -0.727 0.941
H6 0.000 -1.029 -1.976
H7 -0.891 0.514 -1.976
H8 0.891 0.514 -1.976

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.98651.55311.55311.55312.58432.58432.5843
C21.98652.91982.91982.91981.09801.09801.0980
H31.55312.91982.51862.51863.83003.19093.1909
H41.55312.91982.51862.51863.19093.19093.8300
H51.55312.91982.51862.51863.19093.83003.1909
H62.58431.09803.83003.19093.19091.78151.7815
H72.58431.09803.19093.19093.83001.78151.7815
H82.58431.09803.19093.83003.19091.78151.7815

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 110.491 Ge1 C2 H7 110.491
Ge1 C2 H8 110.491 C2 Ge1 H3 110.565
C2 Ge1 H4 110.565 C2 Ge1 H5 110.565
H3 Ge1 H4 108.356 H3 Ge1 H5 108.356
H4 Ge1 H5 108.356 H6 C2 H7 108.432
H6 C2 H8 108.432 H7 C2 H8 108.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.345      
2 C -0.877      
3 H -0.040      
4 H -0.040      
5 H -0.040      
6 H 0.218      
7 H 0.218      
8 H 0.218      


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 -0.771 0.771
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.726 0.000 0.000
y 0.000 -27.726 0.000
z 0.000 0.000 -27.725
Traceless
 xyz
x -0.001 0.000 0.000
y 0.000 -0.001 0.000
z 0.000 0.000 0.001
Polar
3z2-r20.003
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 6.073 0.000 0.000
y 0.000 6.073 0.000
z 0.000 0.000 7.120


<r2> (average value of r2) Å2
<r2> 61.389
(<r2>)1/2 7.835