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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-13.071248
Energy at 298.15K-13.077462
HF Energy-13.071248
Nuclear repulsion energy21.811085
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/CEP-121G
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 2999 2922 27.39      
2 A1 2065 2012 107.11      
3 A1 1330 1296 18.65      
4 A1 842 820 169.64      
5 A1 584 569 20.49      
6 A2 129 126 0.00      
7 E 3101 3022 23.78      
7 E 3101 3022 23.80      
8 E 2073 2020 271.13      
8 E 2073 2020 271.13      
9 E 1496 1458 8.20      
9 E 1496 1458 8.20      
10 E 910 886 7.44      
10 E 910 886 7.43      
11 E 870 847 91.98      
11 E 870 847 91.98      
12 E 496 483 21.13      
12 E 496 483 21.13      

Unscaled Zero Point Vibrational Energy (zpe) 12918.7 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 12589.3 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/CEP-121G
ABC
1.77202 0.28276 0.28276

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.391
C2 0.000 0.000 -1.576
H3 0.000 1.446 0.938
H4 -1.252 -0.723 0.938
H5 1.252 -0.723 0.938
H6 0.000 -1.028 -1.959
H7 -0.890 0.514 -1.959
H8 0.890 0.514 -1.959

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96721.54601.54601.54602.56502.56502.5650
C21.96722.90052.90052.90051.09661.09661.0966
H31.54602.90052.50432.50433.80963.17113.1711
H41.54602.90052.50432.50433.17113.17113.8096
H51.54602.90052.50432.50433.17113.80963.1711
H62.56501.09663.80963.17113.17111.77981.7798
H72.56501.09663.17113.17113.80961.77981.7798
H82.56501.09663.17113.80963.17111.77981.7798

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 110.439 Ge1 C2 H7 110.439
Ge1 C2 H8 110.439 C2 Ge1 H3 110.733
C2 Ge1 H4 110.733 C2 Ge1 H5 110.733
H3 Ge1 H4 108.181 H3 Ge1 H5 108.181
H4 Ge1 H5 108.181 H6 C2 H7 108.486
H6 C2 H8 108.486 H7 C2 H8 108.486
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.311      
2 C -0.605      
3 H -0.057      
4 H -0.057      
5 H -0.057      
6 H 0.155      
7 H 0.155      
8 H 0.155      


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 -0.721 0.721
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.581 0.000 0.000
y 0.000 -22.581 0.000
z 0.000 0.000 -22.612
Traceless
 xyz
x 0.016 0.000 0.000
y 0.000 0.016 0.000
z 0.000 0.000 -0.031
Polar
3z2-r2-0.062
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 5.234 0.000 0.000
y 0.000 5.234 0.000
z 0.000 0.000 5.806


<r2> (average value of r2) Å2
<r2> 48.251
(<r2>)1/2 6.946