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

using model chemistry: B3LYP/3-21G*

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/3-21G*
 hartrees
Energy at 0K-2108.692025
Energy at 298.15K-2108.698244
HF Energy-2108.692025
Nuclear repulsion energy118.533532
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/3-21G*
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 3056 2940 7.08      
2 A1 2113 2033 63.60      
3 A1 1338 1287 5.37      
4 A1 840 808 133.51      
5 A1 598 575 11.36      
6 A2 148 143 0.00      
7 E 3138 3019 7.77      
7 E 3138 3019 7.77      
8 E 2124 2043 143.71      
8 E 2124 2043 143.71      
9 E 1535 1477 3.41      
9 E 1535 1477 3.41      
10 E 907 873 0.20      
10 E 907 873 0.20      
11 E 872 839 82.24      
11 E 872 839 82.24      
12 E 490 471 9.45      
12 E 490 471 9.46      

Unscaled Zero Point Vibrational Energy (zpe) 13112.5 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 12614.2 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/3-21G*
ABC
1.74977 0.27928 0.27928

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.394
C2 0.000 0.000 -1.589
H3 0.000 1.458 0.938
H4 -1.263 -0.729 0.938
H5 1.263 -0.729 0.938
H6 0.000 -1.029 -1.961
H7 -0.891 0.515 -1.961
H8 0.891 0.515 -1.961

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.98331.55671.55671.55672.56982.56982.5698
C21.98332.91832.91832.91831.09431.09431.0943
H31.55672.91832.52602.52603.82023.17653.1765
H41.55672.91832.52602.52603.17653.17653.8202
H51.55672.91832.52602.52603.17653.82023.1765
H62.56981.09433.82023.17653.17651.78291.7829
H72.56981.09433.17653.17653.82021.78291.7829
H82.56981.09433.17653.82023.17651.78291.7829

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 109.837 Ge1 C2 H7 109.837
Ge1 C2 H8 109.837 C2 Ge1 H3 110.472
C2 Ge1 H4 110.472 C2 Ge1 H5 110.472
H3 Ge1 H4 108.452 H3 Ge1 H5 108.452
H4 Ge1 H5 108.452 H6 C2 H7 109.103
H6 C2 H8 109.103 H7 C2 H8 109.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.089      
2 C -0.747      
3 H 0.017      
4 H 0.017      
5 H 0.017      
6 H 0.202      
7 H 0.202      
8 H 0.202      


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 -0.793 0.793
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.117 0.000 0.000
y 0.000 -27.117 0.000
z 0.000 0.000 -26.698
Traceless
 xyz
x -0.210 0.000 0.000
y 0.000 -0.210 0.000
z 0.000 0.000 0.420
Polar
3z2-r20.840
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 5.087 0.000 0.000
y 0.000 5.087 0.000
z 0.000 0.000 5.980


<r2> (average value of r2) Å2
<r2> 60.706
(<r2>)1/2 7.791