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

using model chemistry: B3PW91/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B3PW91/cc-pVTZ
 hartrees
Energy at 0K-2118.775941
Energy at 298.15K-2118.782186
HF Energy-2118.775941
Nuclear repulsion energy119.892118
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 B3PW91/cc-pVTZ
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 3053 2936 7.22      
2 A1 2134 2052 69.53      
3 A1 1271 1223 2.95      
4 A1 841 809 141.92      
5 A1 600 577 20.64      
6 A2 163 157 0.00      
7 E 3141 3020 6.71      
7 E 3141 3020 6.71      
8 E 2137 2054 149.91      
8 E 2137 2054 149.92      
9 E 1461 1405 2.50      
9 E 1461 1405 2.50      
10 E 900 866 4.46      
10 E 900 866 4.46      
11 E 848 815 73.76      
11 E 848 815 73.76      
12 E 493 474 13.00      
12 E 493 474 13.00      

Unscaled Zero Point Vibrational Energy (zpe) 13011.0 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 12511.4 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 B3PW91/cc-pVTZ
ABC
1.78768 0.28601 0.28601

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.389
C2 0.000 0.000 -1.567
H3 0.000 1.440 0.929
H4 -1.247 -0.720 0.929
H5 1.247 -0.720 0.929
H6 0.000 -1.022 -1.946
H7 -0.885 0.511 -1.946
H8 0.885 0.511 -1.946

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95681.53791.53791.53792.54902.54902.5490
C21.95682.88182.88182.88181.08981.08981.0898
H31.53792.88182.49472.49473.78493.14793.1479
H41.53792.88182.49472.49473.14793.14793.7849
H51.53792.88182.49472.49473.14793.78493.1479
H62.54901.08983.78493.14793.14791.77011.7701
H72.54901.08983.14793.14793.78491.77011.7701
H82.54901.08983.14793.78493.14791.77011.7701

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 110.317 Ge1 C2 H7 110.317
Ge1 C2 H8 110.317 C2 Ge1 H3 110.527
C2 Ge1 H4 110.527 C2 Ge1 H5 110.527
H3 Ge1 H4 108.395 H3 Ge1 H5 108.395
H4 Ge1 H5 108.395 H6 C2 H7 108.613
H6 C2 H8 108.613 H7 C2 H8 108.613
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.306      
2 C -0.373      
3 H -0.074      
4 H -0.074      
5 H -0.074      
6 H 0.096      
7 H 0.096      
8 H 0.096      


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 -0.748 0.748
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.153 0.000 0.000
y 0.000 -27.153 0.000
z 0.000 0.000 -27.032
Traceless
 xyz
x -0.061 0.000 0.000
y 0.000 -0.061 0.000
z 0.000 0.000 0.121
Polar
3z2-r20.242
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 6.206 0.000 0.000
y 0.000 6.206 0.000
z 0.000 0.000 7.319


<r2> (average value of r2) Å2
<r2> 59.828
(<r2>)1/2 7.735