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

using model chemistry: PBEPBE/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 PBEPBE/6-311G*
 hartrees
Energy at 0K-2118.288966
Energy at 298.15K-2118.295129
HF Energy-2118.288966
Nuclear repulsion energy119.019304
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 PBEPBE/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 2986 2955 9.60      
2 A1 2070 2048 66.42      
3 A1 1257 1244 3.03      
4 A1 812 803 131.75      
5 A1 582 576 17.83      
6 A2 162 160 0.00      
7 E 3072 3040 9.79      
7 E 3072 3040 9.79      
8 E 2080 2059 137.58      
8 E 2080 2059 137.58      
9 E 1443 1428 4.53      
9 E 1443 1428 4.53      
10 E 878 869 0.44      
10 E 878 869 0.44      
11 E 831 823 75.12      
11 E 831 823 75.11      
12 E 481 476 12.51      
12 E 481 476 12.51      

Unscaled Zero Point Vibrational Energy (zpe) 12719.7 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12587.4 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 PBEPBE/6-311G*
ABC
1.75939 0.28222 0.28222

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.392
C2 0.000 0.000 -1.577
H3 0.000 1.453 0.938
H4 -1.258 -0.726 0.938
H5 1.258 -0.726 0.938
H6 0.000 -1.029 -1.962
H7 -0.891 0.515 -1.962
H8 0.891 0.515 -1.962

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96821.55171.55171.55172.56892.56892.5689
C21.96822.90362.90362.90361.09901.09901.0990
H31.55172.90362.51592.51593.81673.17533.1753
H41.55172.90362.51592.51593.17533.17533.8167
H51.55172.90362.51592.51593.17533.81673.1753
H62.56891.09903.81673.17533.17531.78261.7826
H72.56891.09903.17533.17533.81671.78261.7826
H82.56891.09903.17533.81673.17531.78261.7826

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 110.538 Ge1 C2 H7 110.538
Ge1 C2 H8 110.538 C2 Ge1 H3 110.598
C2 Ge1 H4 110.598 C2 Ge1 H5 110.598
H3 Ge1 H4 108.321 H3 Ge1 H5 108.321
H4 Ge1 H5 108.321 H6 C2 H7 108.384
H6 C2 H8 108.384 H7 C2 H8 108.384
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.249      
2 C -0.933      
3 H -0.011      
4 H -0.011      
5 H -0.011      
6 H 0.239      
7 H 0.239      
8 H 0.239      


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 -0.791 0.791
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.438 0.000 0.000
y 0.000 -27.438 0.000
z 0.000 0.000 -27.364
Traceless
 xyz
x -0.037 0.000 0.000
y 0.000 -0.037 0.000
z 0.000 0.000 0.074
Polar
3z2-r20.149
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 6.053 0.000 0.000
y 0.000 6.053 0.000
z 0.000 0.000 7.022


<r2> (average value of r2) Å2
<r2> 60.638
(<r2>)1/2 7.787