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

using model chemistry: LSDA/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 LSDA/3-21G
 hartrees
Energy at 0K-2105.977060
Energy at 298.15K-2105.983240
HF Energy-2105.977060
Nuclear repulsion energy119.635230
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/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 2951 1.08      
2 A1 2094 2060 48.75      
3 A1 1272 1251 15.54      
4 A1 801 788 81.85      
5 A1 618 608 11.82      
6 A2 159 157 0.00      
7 E 3101 3050 1.34      
7 E 3101 3050 1.34      
8 E 2116 2081 103.37      
8 E 2116 2081 103.37      
9 E 1466 1442 6.72      
9 E 1466 1442 6.72      
10 E 882 868 2.83      
10 E 882 868 2.83      
11 E 838 824 64.25      
11 E 838 824 64.25      
12 E 476 468 4.50      
12 E 476 468 4.50      

Unscaled Zero Point Vibrational Energy (zpe) 12850.9 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 12640.1 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/3-21G
ABC
1.74453 0.28733 0.28733

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.387
C2 0.000 0.000 -1.563
H3 0.000 1.456 0.932
H4 -1.261 -0.728 0.932
H5 1.261 -0.728 0.932
H6 0.000 -1.038 -1.934
H7 -0.899 0.519 -1.934
H8 0.899 0.519 -1.934

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95051.55411.55411.55412.54292.54292.5429
C21.95052.88872.88872.88871.10231.10231.1023
H31.55412.88872.52102.52103.79903.14633.1463
H41.55412.88872.52102.52103.14633.14633.7990
H51.55412.88872.52102.52103.14633.79903.1463
H62.54291.10233.79903.14633.14631.79791.7979
H72.54291.10233.14633.14633.79901.79791.7979
H82.54291.10233.14633.79903.14631.79791.7979

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 109.660 Ge1 C2 H7 109.660
Ge1 C2 H8 109.660 C2 Ge1 H3 110.519
C2 Ge1 H4 110.519 C2 Ge1 H5 110.519
H3 Ge1 H4 108.404 H3 Ge1 H5 108.404
H4 Ge1 H5 108.404 H6 C2 H7 109.282
H6 C2 H8 109.282 H7 C2 H8 109.282
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge -0.096      
2 C -0.797      
3 H 0.067      
4 H 0.067      
5 H 0.067      
6 H 0.231      
7 H 0.231      
8 H 0.231      


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 -0.881 0.881
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.816 0.000 0.000
y 0.000 -26.816 0.000
z 0.000 0.000 -26.258
Traceless
 xyz
x -0.279 0.000 0.000
y 0.000 -0.279 0.000
z 0.000 0.000 0.558
Polar
3z2-r21.117
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 5.220 0.000 0.000
y 0.000 5.221 0.000
z 0.000 0.000 6.050


<r2> (average value of r2) Å2
<r2> 59.510
(<r2>)1/2 7.714