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

using model chemistry: PBEPBE/6-31G**

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/6-31G**
 hartrees
Energy at 0K-2116.275107
Energy at 298.15K-2116.281310
HF Energy-2116.275107
Nuclear repulsion energy119.824913
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/6-31G**
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 3009 2968 5.50      
2 A1 2209 2179 61.20      
3 A1 1244 1227 1.41      
4 A1 815 804 109.85      
5 A1 609 601 14.49      
6 A2 181 179 0.00      
7 E 3106 3064 5.73      
7 E 3106 3064 5.73      
8 E 2230 2200 125.73      
8 E 2230 2200 125.73      
9 E 1437 1417 1.95      
9 E 1437 1417 1.95      
10 E 886 874 1.51      
10 E 886 874 1.51      
11 E 828 817 66.95      
11 E 828 817 66.94      
12 E 479 472 7.77      
12 E 479 472 7.77      

Unscaled Zero Point Vibrational Energy (zpe) 12999.4 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 12821.3 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/6-31G**
ABC
1.76904 0.28695 0.28695

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.388
C2 0.000 0.000 -1.563
H3 0.000 1.445 0.931
H4 -1.251 -0.722 0.931
H5 1.251 -0.722 0.931
H6 0.000 -1.032 -1.943
H7 -0.894 0.516 -1.943
H8 0.894 0.516 -1.943

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95131.54341.54341.54342.54942.54942.5494
C21.95132.88282.88282.88281.09971.09971.0997
H31.54342.88282.50212.50213.79433.15033.1503
H41.54342.88282.50212.50213.15033.15033.7943
H51.54342.88282.50212.50213.15033.79433.1503
H62.54941.09973.79433.15033.15031.78741.7874
H72.54941.09973.15033.15033.79431.78741.7874
H82.54941.09973.15033.79433.15031.78741.7874

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 110.208 Ge1 C2 H7 110.208
Ge1 C2 H8 110.208 C2 Ge1 H3 110.616
C2 Ge1 H4 110.616 C2 Ge1 H5 110.616
H3 Ge1 H4 108.303 H3 Ge1 H5 108.303
H4 Ge1 H5 108.303 H6 C2 H7 108.724
H6 C2 H8 108.724 H7 C2 H8 108.724
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.012      
2 C -0.486      
3 H 0.014      
4 H 0.014      
5 H 0.014      
6 H 0.144      
7 H 0.144      
8 H 0.144      


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 -0.892 0.892
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.029 0.000 0.000
y 0.000 -27.029 0.000
z 0.000 0.000 -26.639
Traceless
 xyz
x -0.195 0.000 0.000
y 0.000 -0.195 0.000
z 0.000 0.000 0.390
Polar
3z2-r20.780
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 5.572 0.000 0.000
y 0.000 5.572 0.000
z 0.000 0.000 6.571


<r2> (average value of r2) Å2
<r2> 59.668
(<r2>)1/2 7.725