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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-2118.298004
Energy at 298.15K-2118.304179
HF Energy-2118.298004
Nuclear repulsion energy119.101817
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 2990 2962 7.72      
2 A1 2086 2067 64.90      
3 A1 1233 1222 2.13      
4 A1 815 807 131.71      
5 A1 580 574 18.48      
6 A2 165 164 0.00      
7 E 3079 3051 7.41      
7 E 3079 3051 7.42      
8 E 2095 2076 135.91      
8 E 2095 2076 135.91      
9 E 1422 1409 3.69      
9 E 1422 1409 3.69      
10 E 878 870 2.13      
10 E 878 870 2.13      
11 E 827 819 71.59      
11 E 827 819 71.58      
12 E 482 477 11.75      
12 E 482 477 11.75      

Unscaled Zero Point Vibrational Energy (zpe) 12715.6 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12599.9 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 PBEPBE/6-311G**
ABC
1.76107 0.28235 0.28235

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 -1.578
H3 0.000 1.450 0.932
H4 -1.256 -0.725 0.932
H5 1.256 -0.725 0.932
H6 0.000 -1.031 -1.958
H7 -0.893 0.515 -1.958
H8 0.893 0.515 -1.958

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96971.54771.54771.54772.56592.56592.5659
C21.96972.89892.89892.89891.09871.09871.0987
H31.54772.89892.51202.51203.80903.16603.1660
H41.54772.89892.51202.51203.16603.16603.8090
H51.54772.89892.51202.51203.16603.80903.1660
H62.56591.09873.80903.16603.16601.78551.7855
H72.56591.09873.16603.16603.80901.78551.7855
H82.56591.09873.16603.80903.16601.78551.7855

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 110.234 Ge1 C2 H7 110.234
Ge1 C2 H8 110.234 C2 Ge1 H3 110.435
C2 Ge1 H4 110.435 C2 Ge1 H5 110.435
H3 Ge1 H4 108.491 H3 Ge1 H5 108.491
H4 Ge1 H5 108.491 H6 C2 H7 108.698
H6 C2 H8 108.698 H7 C2 H8 108.698
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 0.337      
2 C -0.559      
3 H -0.069      
4 H -0.069      
5 H -0.069      
6 H 0.143      
7 H 0.143      
8 H 0.143      


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 -0.758 0.758
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.414 0.000 0.000
y 0.000 -27.414 0.000
z 0.000 0.000 -27.260
Traceless
 xyz
x -0.077 0.000 0.000
y 0.000 -0.077 0.000
z 0.000 0.000 0.154
Polar
3z2-r20.308
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 6.161 0.000 0.000
y 0.000 6.161 0.000
z 0.000 0.000 7.141


<r2> (average value of r2) Å2
<r2> 60.546
(<r2>)1/2 7.781