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

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-2114.228037
Energy at 298.15K-2114.234233
HF Energy-2114.228037
Nuclear repulsion energy121.192883
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 LSDA/6-31G(2df,p)
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 3007 2959 0.64      
2 A1 2148 2114 52.22      
3 A1 1192 1173 5.41      
4 A1 807 795 92.66      
5 A1 656 646 22.85      
6 A2 182 179 0.00      
7 E 3104 3055 1.16      
7 E 3104 3055 1.16      
8 E 2161 2126 104.18      
8 E 2161 2126 104.18      
9 E 1395 1372 2.73      
9 E 1395 1372 2.73      
10 E 878 864 2.41      
10 E 878 864 2.41      
11 E 809 796 65.27      
11 E 809 796 65.27      
12 E 469 462 6.00      
12 E 469 462 6.00      

Unscaled Zero Point Vibrational Energy (zpe) 12812.8 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 12607.8 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 LSDA/6-31G(2df,p)
ABC
1.80000 0.29448 0.29448

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.383
C2 0.000 0.000 -1.538
H3 0.000 1.429 0.924
H4 -1.237 -0.714 0.924
H5 1.237 -0.714 0.924
H6 0.000 -1.028 -1.929
H7 -0.890 0.514 -1.929
H8 0.890 0.514 -1.929

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.92111.52781.52781.52782.53012.53012.5301
C21.92112.84722.84722.84721.09981.09981.0998
H31.52782.84722.47432.47433.76533.12603.1260
H41.52782.84722.47432.47433.12603.12603.7653
H51.52782.84722.47432.47433.12603.76533.1260
H62.53011.09983.76533.12603.12601.78061.7806
H72.53011.09983.12603.12603.76531.78061.7806
H82.53011.09983.12603.76533.12601.78061.7806

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 110.812 Ge1 C2 H7 110.812
Ge1 C2 H8 110.812 C2 Ge1 H3 110.767
C2 Ge1 H4 110.767 C2 Ge1 H5 110.767
H3 Ge1 H4 108.145 H3 Ge1 H5 108.145
H4 Ge1 H5 108.145 H6 C2 H7 108.098
H6 C2 H8 108.098 H7 C2 H8 108.098
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge -0.149      
2 C -0.515      
3 H 0.046      
4 H 0.046      
5 H 0.046      
6 H 0.175      
7 H 0.175      
8 H 0.175      


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 -0.979 0.979
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.913 0.000 0.000
y 0.000 -26.913 0.000
z 0.000 0.000 -26.267
Traceless
 xyz
x -0.323 0.000 0.000
y 0.000 -0.323 0.000
z 0.000 0.000 0.646
Polar
3z2-r21.292
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 6.051 0.000 0.000
y 0.000 6.051 0.000
z 0.000 0.000 7.105


<r2> (average value of r2) Å2
<r2> 58.584
(<r2>)1/2 7.654