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

using model chemistry: PBEPBE/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-2118.340353
Energy at 298.15K-2118.346477
HF Energy-2118.340353
Nuclear repulsion energy119.194565
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/Def2TZVPP
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 2989 2953 6.91      
2 A1 2073 2048 64.69      
3 A1 1227 1212 2.27      
4 A1 804 794 129.11      
5 A1 584 577 19.53      
6 A2 157 155 0.00      
7 E 3077 3040 6.13      
7 E 3077 3040 6.13      
8 E 2081 2056 134.42      
8 E 2081 2056 134.42      
9 E 1417 1400 2.45      
9 E 1417 1400 2.45      
10 E 869 858 2.36      
10 E 869 858 2.36      
11 E 819 810 65.58      
11 E 819 810 65.57      
12 E 469 464 11.82      
12 E 469 464 11.81      

Unscaled Zero Point Vibrational Energy (zpe) 12650.0 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 12496.9 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/Def2TZVPP
ABC
1.76285 0.28299 0.28299

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.391
C2 0.000 0.000 -1.576
H3 0.000 1.450 0.936
H4 -1.256 -0.725 0.936
H5 1.256 -0.725 0.936
H6 0.000 -1.028 -1.958
H7 -0.890 0.514 -1.958
H8 0.890 0.514 -1.958

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96741.54891.54891.54892.56442.56442.5644
C21.96742.90062.90062.90061.09661.09661.0966
H31.54892.90062.51132.51133.81003.16943.1694
H41.54892.90062.51132.51133.16943.16943.8100
H51.54892.90062.51132.51133.16943.81003.1694
H62.56441.09663.81003.16943.16941.78051.7805
H72.56441.09663.16943.16943.81001.78051.7805
H82.56441.09663.16943.81003.16941.78051.7805

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 110.382 Ge1 C2 H7 110.382
Ge1 C2 H8 110.382 C2 Ge1 H3 110.597
C2 Ge1 H4 110.597 C2 Ge1 H5 110.597
H3 Ge1 H4 108.323 H3 Ge1 H5 108.323
H4 Ge1 H5 108.323 H6 C2 H7 108.545
H6 C2 H8 108.545 H7 C2 H8 108.545
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.122      
2 C -0.381      
3 H -0.025      
4 H -0.025      
5 H -0.025      
6 H 0.111      
7 H 0.111      
8 H 0.111      


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 -0.741 0.741
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.426 0.000 0.000
y 0.000 -27.426 0.000
z 0.000 0.000 -27.325
Traceless
 xyz
x -0.050 0.000 0.000
y 0.000 -0.050 0.000
z 0.000 0.000 0.101
Polar
3z2-r20.201
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 6.595 0.000 0.000
y 0.000 6.595 0.000
z 0.000 0.000 7.890


<r2> (average value of r2) Å2
<r2> 60.481
(<r2>)1/2 7.777