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

using model chemistry: B3LYP/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B3LYP/SDD
 hartrees
Energy at 0K-45.501148
Energy at 298.15K-45.507300
HF Energy-45.501148
Nuclear repulsion energy27.807780
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 B3LYP/SDD
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 3055 2937 21.54      
2 A1 2047 1968 97.94      
3 A1 1327 1276 21.17      
4 A1 832 799 168.50      
5 A1 583 561 17.11      
6 A2 128 123 0.00      
7 E 3160 3037 21.64      
7 E 3160 3037 21.64      
8 E 2050 1971 228.25      
8 E 2050 1971 228.25      
9 E 1497 1439 8.50      
9 E 1497 1439 8.50      
10 E 908 873 15.01      
10 E 908 873 15.01      
11 E 864 830 90.86      
11 E 864 830 90.86      
12 E 485 467 10.76      
12 E 485 467 10.76      

Unscaled Zero Point Vibrational Energy (zpe) 12949.6 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 12448.4 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 B3LYP/SDD
ABC
1.75811 0.27747 0.27747

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.395
C2 0.000 0.000 -1.594
H3 0.000 1.454 0.945
H4 -1.259 -0.727 0.945
H5 1.259 -0.727 0.945
H6 0.000 -1.028 -1.973
H7 -0.890 0.514 -1.973
H8 0.890 0.514 -1.973

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.98881.55451.55451.55452.58182.58182.5818
C21.98882.92572.92572.92571.09601.09601.0960
H31.55452.92572.51842.51843.83113.19253.1925
H41.55452.92572.51842.51843.19253.19253.8311
H51.55452.92572.51842.51843.19253.83113.1925
H62.58181.09603.83113.19253.19251.78091.7809
H72.58181.09603.19253.19253.83111.78091.7809
H82.58181.09603.19253.83113.19251.78091.7809

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 110.251 Ge1 C2 H7 110.251
Ge1 C2 H8 110.251 C2 Ge1 H3 110.719
C2 Ge1 H4 110.719 C2 Ge1 H5 110.719
H3 Ge1 H4 108.195 H3 Ge1 H5 108.195
H4 Ge1 H5 108.195 H6 C2 H7 108.680
H6 C2 H8 108.680 H7 C2 H8 108.680
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.346      
2 C -0.838      
3 H -0.056      
4 H -0.056      
5 H -0.056      
6 H 0.220      
7 H 0.220      
8 H 0.220      


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 -0.619 0.619
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.275 0.000 0.000
y 0.000 -22.275 0.000
z 0.000 0.000 -22.045
Traceless
 xyz
x -0.115 0.000 0.000
y 0.000 -0.115 0.000
z 0.000 0.000 0.229
Polar
3z2-r20.459
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 4.708 0.000 0.000
y 0.000 4.708 0.000
z 0.000 0.000 5.846


<r2> (average value of r2) Å2
<r2> 53.600
(<r2>)1/2 7.321