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

using model chemistry: B1B95/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B1B95/STO-3G
 hartrees
Energy at 0K-2094.630557
Energy at 298.15K-2094.636760
HF Energy-2094.630557
Nuclear repulsion energy126.222475
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 B1B95/STO-3G
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 3356 2963 1.04      
2 A1 2368 2091 0.47      
3 A1 1539 1359 0.37      
4 A1 884 781 83.81      
5 A1 599 529 8.10      
6 A2 167 148 0.00      
7 E 3518 3106 0.35      
7 E 3518 3106 0.35      
8 E 2229 1969 0.16      
8 E 2229 1969 0.16      
9 E 1713 1513 2.73      
9 E 1713 1513 2.73      
10 E 1033 912 5.33      
10 E 1033 912 5.33      
11 E 963 850 46.11      
11 E 963 850 46.10      
12 E 551 487 7.55      
12 E 551 487 7.55      

Unscaled Zero Point Vibrational Energy (zpe) 14463.9 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 12771.7 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 B1B95/STO-3G
ABC
1.99946 0.31238 0.31238

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.378
C2 0.000 0.000 -1.490
H3 0.000 1.327 0.848
H4 -1.149 -0.663 0.848
H5 1.149 -0.663 0.848
H6 0.000 -1.014 -1.900
H7 -0.878 0.507 -1.900
H8 0.878 0.507 -1.900

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.86741.40761.40761.40762.49292.49292.4929
C21.86742.68772.68772.68771.09361.09361.0936
H31.40762.68772.29832.29833.60922.99852.9985
H41.40762.68772.29832.29832.99852.99853.6092
H51.40762.68772.29832.29832.99853.60922.9985
H62.49291.09363.60922.99852.99851.75601.7560
H72.49291.09362.99852.99853.60921.75601.7560
H82.49291.09362.99853.60922.99851.75601.7560

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 112.019 Ge1 C2 H7 112.019
Ge1 C2 H8 112.019 C2 Ge1 H3 109.498
C2 Ge1 H4 109.498 C2 Ge1 H5 109.498
H3 Ge1 H4 109.444 H3 Ge1 H5 109.444
H4 Ge1 H5 109.444 H6 C2 H7 106.808
H6 C2 H8 106.808 H7 C2 H8 106.808
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.418      
2 C -0.384      
3 H -0.087      
4 H -0.087      
5 H -0.087      
6 H 0.076      
7 H 0.076      
8 H 0.076      


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 -0.118 0.118
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.970 0.000 0.000
y 0.000 -24.970 0.000
z 0.000 0.000 -25.142
Traceless
 xyz
x 0.086 0.000 0.000
y 0.000 0.086 0.000
z 0.000 0.000 -0.172
Polar
3z2-r2-0.343
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 2.122 0.000 0.000
y 0.000 2.123 -0.000
z 0.000 -0.000 2.568


<r2> (average value of r2) Å2
<r2> 54.860
(<r2>)1/2 7.407