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

using model chemistry: B2PLYP/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 B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-2118.332879
Energy at 298.15K-2118.339171
HF Energy-2118.201202
Nuclear repulsion energy120.107173
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 B2PLYP/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 3066 2942 8.03      
2 A1 2180 2091 68.58      
3 A1 1291 1238 2.45      
4 A1 862 827 156.99      
5 A1 607 582 19.65      
6 A2 169 162 0.00      
7 E 3151 3023 8.10      
7 E 3151 3023 8.11      
8 E 2180 2092 152.42      
8 E 2180 2092 152.42      
9 E 1482 1422 2.15      
9 E 1482 1422 2.15      
10 E 920 882 10.35      
10 E 920 882 10.35      
11 E 860 825 72.13      
11 E 860 825 72.13      
12 E 498 478 14.22      
12 E 498 478 14.22      

Unscaled Zero Point Vibrational Energy (zpe) 13177.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 12642.4 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 B2PLYP/cc-pVTZ
ABC
1.79934 0.28649 0.28649

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/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 -1.566
H3 0.000 1.433 0.926
H4 -1.241 -0.717 0.926
H5 1.241 -0.717 0.926
H6 0.000 -1.019 -1.946
H7 -0.883 0.510 -1.946
H8 0.883 0.510 -1.946

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95511.53051.53051.53052.54752.54752.5475
C21.95512.87472.87472.87471.08771.08771.0877
H31.53052.87472.48262.48263.77643.14303.1430
H41.53052.87472.48262.48263.14303.14303.7764
H51.53052.87472.48262.48263.14303.77643.1430
H62.54751.08773.77643.14303.14301.76551.7655
H72.54751.08773.14303.14303.77641.76551.7655
H82.54751.08773.14303.77643.14301.76551.7655

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 110.426 Ge1 C2 H7 110.426
Ge1 C2 H8 110.426 C2 Ge1 H3 110.532
C2 Ge1 H4 110.532 C2 Ge1 H5 110.532
H3 Ge1 H4 108.389 H3 Ge1 H5 108.389
H4 Ge1 H5 108.389 H6 C2 H7 108.499
H6 C2 H8 108.499 H7 C2 H8 108.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.347      
2 C -0.433      
3 H -0.083      
4 H -0.083      
5 H -0.083      
6 H 0.111      
7 H 0.111      
8 H 0.111      


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 -0.693 0.693
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.483 0.000 0.000
y 0.000 -27.483 0.000
z 0.000 0.000 -27.479
Traceless
 xyz
x -0.002 0.000 0.000
y 0.000 -0.002 0.000
z 0.000 0.000 0.003
Polar
3z2-r20.007
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 6.089 0.000 0.000
y 0.000 6.089 0.000
z 0.000 0.000 7.188


<r2> (average value of r2) Å2
<r2> 59.946
(<r2>)1/2 7.742