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

using model chemistry: PBEPBE/3-21G

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/3-21G
 hartrees
Energy at 0K-2108.051656
Energy at 298.15K-2108.057845
HF Energy-2108.051656
Nuclear repulsion energy119.178322
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/3-21G
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 3000 2973 6.18      
2 A1 1995 1977 71.65      
3 A1 1322 1310 12.32      
4 A1 813 806 143.00      
5 A1 629 623 13.77      
6 A2 170 168 0.00      
7 E 3082 3054 7.23      
7 E 3082 3054 7.23      
8 E 2001 1983 170.97      
8 E 2001 1983 170.98      
9 E 1480 1466 6.60      
9 E 1480 1466 6.60      
10 E 884 876 44.25      
10 E 884 876 44.25      
11 E 842 835 55.26      
11 E 842 835 55.26      
12 E 461 456 8.26      
12 E 461 456 8.26      

Unscaled Zero Point Vibrational Energy (zpe) 12713.3 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12597.6 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/3-21G
ABC
1.74104 0.28469 0.28469

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.390
C2 0.000 0.000 -1.566
H3 0.000 1.463 0.932
H4 -1.267 -0.731 0.932
H5 1.267 -0.731 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
Ge11.95631.55991.55991.55992.56402.56402.5640
C21.95632.89482.89482.89481.10261.10261.1026
H31.55992.89482.53372.53373.81663.16903.1690
H41.55992.89482.53372.53373.16903.16903.8166
H51.55992.89482.53372.53373.16903.81663.1690
H62.56401.10263.81663.16903.16901.78551.7855
H72.56401.10263.16903.16903.81661.78551.7855
H82.56401.10263.16903.81663.16901.78551.7855

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 110.787 Ge1 C2 H7 110.787
Ge1 C2 H8 110.787 C2 Ge1 H3 110.321
C2 Ge1 H4 110.321 C2 Ge1 H5 110.321
H3 Ge1 H4 108.609 H3 Ge1 H5 108.609
H4 Ge1 H5 108.609 H6 C2 H7 108.124
H6 C2 H8 108.124 H7 C2 H8 108.124
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.482      
2 C -0.924      
3 H -0.079      
4 H -0.079      
5 H -0.079      
6 H 0.226      
7 H 0.226      
8 H 0.226      


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 -0.769 0.769
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.475 0.000 0.000
y 0.000 -27.475 0.000
z 0.000 0.000 -26.916
Traceless
 xyz
x -0.280 0.000 0.000
y 0.000 -0.280 0.000
z 0.000 0.000 0.559
Polar
3z2-r21.119
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 4.933 0.000 0.000
y 0.000 4.933 -0.000
z 0.000 -0.000 5.675


<r2> (average value of r2) Å2
<r2> 60.340
(<r2>)1/2 7.768