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

using model chemistry: mPW1PW91/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at mPW1PW91/6-31+G**
 hartrees
Energy at 0K-2116.832343
Energy at 298.15K-2116.838648
HF Energy-2116.832343
Nuclear repulsion energy121.135718
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 mPW1PW91/6-31+G**
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 3084 2935 10.43      
2 A1 2270 2161 75.17      
3 A1 1294 1232 8.00      
4 A1 852 811 132.52      
5 A1 641 610 18.69      
6 A2 178 169 0.00      
7 E 3182 3029 6.69      
7 E 3182 3029 6.69      
8 E 2279 2169 152.75      
8 E 2279 2169 152.74      
9 E 1478 1406 4.30      
9 E 1478 1406 4.30      
10 E 919 874 3.90      
10 E 919 874 3.90      
11 E 854 813 69.71      
11 E 854 813 69.70      
12 E 501 477 12.51      
12 E 501 477 12.51      

Unscaled Zero Point Vibrational Energy (zpe) 13371.4 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 12726.9 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 mPW1PW91/6-31+G**
ABC
1.79562 0.29435 0.29435

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.383
C2 0.000 0.000 -1.542
H3 0.000 1.434 0.923
H4 -1.242 -0.717 0.923
H5 1.242 -0.717 0.923
H6 0.000 -1.024 -1.921
H7 -0.886 0.512 -1.921
H8 0.886 0.512 -1.921

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.92421.53291.53291.53292.52082.52082.5208
C21.92422.85192.85192.85191.09171.09171.0917
H31.53292.85192.48432.48433.75933.11893.1189
H41.53292.85192.48432.48433.11893.11893.7593
H51.53292.85192.48432.48433.11893.75933.1189
H62.52081.09173.75933.11893.11891.77301.7730
H72.52081.09173.11893.11893.75931.77301.7730
H82.52081.09173.11893.75933.11891.77301.7730

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 110.339 Ge1 C2 H7 110.339
Ge1 C2 H8 110.339 C2 Ge1 H3 110.657
C2 Ge1 H4 110.657 C2 Ge1 H5 110.657
H3 Ge1 H4 108.259 H3 Ge1 H5 108.259
H4 Ge1 H5 108.259 H6 C2 H7 108.589
H6 C2 H8 108.589 H7 C2 H8 108.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.125      
2 C -0.675      
3 H -0.001      
4 H -0.001      
5 H -0.001      
6 H 0.185      
7 H 0.185      
8 H 0.185      


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 -0.815 0.815
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.171 0.000 0.000
y 0.000 -27.171 0.000
z 0.000 0.000 -27.290
Traceless
 xyz
x 0.059 0.000 0.000
y 0.000 0.059 0.000
z 0.000 0.000 -0.118
Polar
3z2-r2-0.236
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 5.736 0.000 0.000
y 0.000 5.736 0.000
z 0.000 0.000 6.813


<r2> (average value of r2) Å2
<r2> 58.883
(<r2>)1/2 7.674