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

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-2118.740673
Energy at 298.15K-2118.746976
HF Energy-2118.740673
Nuclear repulsion energy120.015591
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 wB97X-D/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 3066 2933 9.74      
2 A1 2195 2099 71.87      
3 A1 1295 1239 4.95      
4 A1 863 826 159.94      
5 A1 604 578 20.30      
6 A2 174 166 0.00      
7 E 3156 3019 9.34      
7 E 3156 3019 9.31      
8 E 2190 2094 158.39      
8 E 2190 2094 158.47      
9 E 1478 1413 4.16      
9 E 1478 1413 4.15      
10 E 920 880 8.71      
10 E 920 880 8.70      
11 E 863 825 80.64      
11 E 863 825 80.59      
12 E 503 482 14.93      
12 E 503 482 14.92      

Unscaled Zero Point Vibrational Energy (zpe) 13207.6 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 12633.1 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 wB97X-D/6-311G**
ABC
1.78953 0.28663 0.28663

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.389
C2 0.000 0.000 -1.564
H3 0.000 1.437 0.926
H4 -1.245 -0.719 0.926
H5 1.245 -0.719 0.926
H6 0.000 -1.023 -1.946
H7 -0.886 0.511 -1.946
H8 0.886 0.511 -1.946

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95341.53431.53431.53432.54912.54912.5491
C21.95342.87582.87582.87581.09161.09161.0916
H31.53432.87582.48912.48913.78183.14523.1452
H41.53432.87582.48912.48913.14523.14523.7818
H51.53432.87582.48912.48913.14523.78183.1452
H62.54911.09163.78183.14523.14521.77161.7716
H72.54911.09163.14523.14523.78181.77161.7716
H82.54911.09163.14523.78183.14521.77161.7716

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 110.452 Ge1 C2 H7 110.452
Ge1 C2 H8 110.452 C2 Ge1 H3 110.510
C2 Ge1 H4 110.510 C2 Ge1 H5 110.510
H3 Ge1 H4 108.413 H3 Ge1 H5 108.413
H4 Ge1 H5 108.413 H6 C2 H7 108.473
H6 C2 H8 108.473 H7 C2 H8 108.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.456      
2 C -0.565      
3 H -0.103      
4 H -0.103      
5 H -0.103      
6 H 0.139      
7 H 0.139      
8 H 0.139      


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 -0.708 0.708
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.259 0.000 0.000
y 0.000 -27.259 0.000
z 0.000 0.000 -27.163
Traceless
 xyz
x -0.048 0.000 0.000
y 0.000 -0.048 0.000
z 0.000 0.000 0.096
Polar
3z2-r20.192
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 5.914 0.000 0.000
y 0.000 5.914 -0.000
z 0.000 -0.000 6.698


<r2> (average value of r2) Å2
<r2> 59.820
(<r2>)1/2 7.734