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

using model chemistry: B3LYP/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 B3LYP/6-31G**
 hartrees
Energy at 0K-2116.710417
Energy at 298.15K-2116.716706
HF Energy-2116.710417
Nuclear repulsion energy120.071283
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 B3LYP/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 3064 2944 7.82      
2 A1 2247 2159 65.18      
3 A1 1296 1245 0.94      
4 A1 850 817 133.39      
5 A1 614 590 14.07      
6 A2 185 177 0.00      
7 E 3154 3030 8.66      
7 E 3154 3030 8.66      
8 E 2261 2172 139.25      
8 E 2261 2172 139.25      
9 E 1487 1429 1.55      
9 E 1487 1429 1.55      
10 E 915 879 3.94      
10 E 915 879 3.94      
11 E 858 824 73.38      
11 E 858 824 73.37      
12 E 496 476 10.27      
12 E 496 476 10.28      

Unscaled Zero Point Vibrational Energy (zpe) 13297.9 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 12776.7 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 B3LYP/6-31G**
ABC
1.78748 0.28727 0.28727

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.388
C2 0.000 0.000 -1.563
H3 0.000 1.438 0.928
H4 -1.246 -0.719 0.928
H5 1.246 -0.719 0.928
H6 0.000 -1.025 -1.942
H7 -0.887 0.512 -1.942
H8 0.887 0.512 -1.942

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95161.53651.53651.53652.54562.54562.5456
C21.95162.87712.87712.87711.09251.09251.0925
H31.53652.87712.49142.49143.78233.14383.1438
H41.53652.87712.49142.49143.14383.14383.7823
H51.53652.87712.49142.49143.14383.78233.1438
H62.54561.09253.78233.14383.14381.77501.7750
H72.54561.09253.14383.14383.78231.77501.7750
H82.54561.09253.14383.78233.14381.77501.7750

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 110.277 Ge1 C2 H7 110.277
Ge1 C2 H8 110.277 C2 Ge1 H3 110.579
C2 Ge1 H4 110.579 C2 Ge1 H5 110.579
H3 Ge1 H4 108.342 H3 Ge1 H5 108.342
H4 Ge1 H5 108.342 H6 C2 H7 108.654
H6 C2 H8 108.654 H7 C2 H8 108.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.094      
2 C -0.444      
3 H -0.010      
4 H -0.010      
5 H -0.010      
6 H 0.126      
7 H 0.126      
8 H 0.126      


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 -0.841 0.841
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.135 0.000 0.000
y 0.000 -27.135 0.000
z 0.000 0.000 -26.851
Traceless
 xyz
x -0.142 0.000 0.000
y 0.000 -0.142 0.000
z 0.000 0.000 0.284
Polar
3z2-r20.568
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 5.427 0.000 0.000
y 0.000 5.427 0.000
z 0.000 0.000 6.389


<r2> (average value of r2) Å2
<r2> 59.634
(<r2>)1/2 7.722