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

using model chemistry: LSDA/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 LSDA/6-311G*
 hartrees
Energy at 0K-2116.004503
Energy at 298.15K-2116.010693
HF Energy-2116.004503
Nuclear repulsion energy120.483989
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/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 2991 2942 3.62      
2 A1 2098 2064 54.93      
3 A1 1241 1221 10.16      
4 A1 806 793 102.37      
5 A1 612 602 19.99      
6 A2 173 170 0.00      
7 E 3084 3034 2.86      
7 E 3084 3034 2.86      
8 E 2113 2079 108.55      
8 E 2113 2079 108.55      
9 E 1418 1395 7.54      
9 E 1418 1395 7.54      
10 E 881 866 0.02      
10 E 881 866 0.02      
11 E 825 812 70.43      
11 E 825 812 70.42      
12 E 481 473 9.37      
12 E 481 473 9.37      

Unscaled Zero Point Vibrational Energy (zpe) 12762.7 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 12554.6 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/6-311G*
ABC
1.77753 0.29110 0.29110

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

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 -1.549
H3 0.000 1.442 0.927
H4 -1.249 -0.721 0.927
H5 1.249 -0.721 0.927
H6 0.000 -1.029 -1.936
H7 -0.891 0.514 -1.936
H8 0.891 0.514 -1.936

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.93391.54011.54011.54012.53882.53882.5388
C21.93392.86462.86462.86461.09911.09911.0991
H31.54012.86462.49722.49723.78113.13813.1381
H41.54012.86462.49722.49723.13813.13813.7811
H51.54012.86462.49722.49723.13813.78113.1381
H62.53881.09913.78113.13813.13811.78161.7816
H72.53881.09913.13813.13813.78111.78161.7816
H82.53881.09913.13813.78113.13811.78161.7816

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 110.627 Ge1 C2 H7 110.627
Ge1 C2 H8 110.627 C2 Ge1 H3 110.585
C2 Ge1 H4 110.585 C2 Ge1 H5 110.585
H3 Ge1 H4 108.335 H3 Ge1 H5 108.335
H4 Ge1 H5 108.335 H6 C2 H7 108.291
H6 C2 H8 108.291 H7 C2 H8 108.291
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.177      
2 C -1.010      
3 H 0.013      
4 H 0.013      
5 H 0.013      
6 H 0.264      
7 H 0.264      
8 H 0.264      


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 -0.796 0.796
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.250 0.000 0.000
y 0.000 -27.250 0.000
z 0.000 0.000 -27.160
Traceless
 xyz
x -0.045 0.000 0.000
y 0.000 -0.045 0.000
z 0.000 0.000 0.090
Polar
3z2-r20.180
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 6.081 0.000 0.000
y 0.000 6.082 0.000
z 0.000 0.000 6.940


<r2> (average value of r2) Å2
<r2> 59.369
(<r2>)1/2 7.705