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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-2118.286155
Energy at 298.15K-2118.292302
HF Energy-2118.286155
Nuclear repulsion energy118.732860
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2990 2973 7.35      
2 A1 2079 2067 65.26      
3 A1 1203 1196 0.74      
4 A1 810 806 124.68      
5 A1 578 575 18.66      
6 A2 166 165 0.00      
7 E 3091 3073 4.54      
7 E 3091 3073 4.54      
8 E 2088 2076 137.46      
8 E 2088 2076 137.46      
9 E 1390 1382 2.40      
9 E 1390 1382 2.40      
10 E 871 866 3.91      
10 E 871 866 3.91      
11 E 814 809 66.76      
11 E 814 809 66.76      
12 E 476 473 9.11      
12 E 476 473 9.11      

Unscaled Zero Point Vibrational Energy (zpe) 12643.1 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12569.7 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/cc-pVDZ
ABC
1.74042 0.28131 0.28131

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

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 -1.580
H3 0.000 1.457 0.935
H4 -1.262 -0.729 0.935
H5 1.262 -0.729 0.935
H6 0.000 -1.039 -1.962
H7 -0.900 0.520 -1.962
H8 0.900 0.520 -1.962

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.97201.55521.55521.55522.57342.57342.5734
C21.97202.90682.90682.90681.10731.10731.1073
H31.55522.90682.52412.52413.82453.17553.1755
H41.55522.90682.52412.52413.17553.17553.8245
H51.55522.90682.52412.52413.17553.82453.1755
H62.57341.10733.82453.17553.17551.80001.8000
H72.57341.10733.17553.17553.82451.80001.8000
H82.57341.10733.17553.82453.17551.80001.8000

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 110.195 Ge1 C2 H7 110.195
Ge1 C2 H8 110.195 C2 Ge1 H3 110.439
C2 Ge1 H4 110.439 C2 Ge1 H5 110.439
H3 Ge1 H4 108.487 H3 Ge1 H5 108.487
H4 Ge1 H5 108.487 H6 C2 H7 108.738
H6 C2 H8 108.738 H7 C2 H8 108.738
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.147      
2 C -0.213      
3 H -0.037      
4 H -0.037      
5 H -0.037      
6 H 0.059      
7 H 0.059      
8 H 0.059      


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 -0.771 0.771
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.131 0.000 0.000
y 0.000 -27.131 0.000
z 0.000 0.000 -26.851
Traceless
 xyz
x -0.140 0.000 0.000
y 0.000 -0.140 0.000
z 0.000 0.000 0.281
Polar
3z2-r20.562
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 5.898 0.000 0.000
y 0.000 5.898 0.000
z 0.000 0.000 6.864


<r2> (average value of r2) Å2
<r2> 60.569
(<r2>)1/2 7.783