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

using model chemistry: B3LYPultrafine/aug-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 B3LYPultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-2118.820970
Energy at 298.15K-2118.827218
HF Energy-2118.820970
Nuclear repulsion energy119.539009
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 B3LYPultrafine/aug-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 A 3043 2944 9.49      
2 A 2117 2048 70.91      
3 A 1279 1238 1.93      
4 A 844 817 154.16      
5 A 589 570 18.75      
6 A 165 160 0.00      
7 E 3120 3019 8.27      
7 E 3120 3019 8.27      
8 E 2117 2048 154.35      
8 E 2117 2048 154.34      
9 E 1471 1423 2.27      
9 E 1471 1423 2.27      
10 E 902 873 5.78      
10 E 902 873 5.78      
11 E 852 824 71.72      
11 E 852 824 71.72      
12 E 493 477 15.04      
12 E 493 477 15.04      

Unscaled Zero Point Vibrational Energy (zpe) 12972.6 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 12551.0 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 B3LYPultrafine/aug-cc-pVTZ
ABC
1.78625 0.28358 0.28358

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.391
C2 0.000 0.000 -1.575
H3 -1.441 -0.000 0.933
H4 0.720 -1.248 0.933
H5 0.720 1.248 0.933
H6 1.020 -0.000 -1.955
H7 -0.510 -0.884 -1.955
H8 -0.510 0.884 -1.955

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96661.53911.53911.53912.55902.55902.5590
C21.96662.89232.89232.89231.08891.08891.0889
H31.53912.89232.49542.49543.79453.16043.1604
H41.53912.89232.49542.49543.16043.16043.7945
H51.53912.89232.49542.49543.16043.79453.1604
H62.55901.08893.79453.16043.16041.76741.7674
H72.55901.08893.16043.16043.79451.76741.7674
H82.55901.08893.16043.79453.16041.76741.7674

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 110.431 Ge1 C2 H7 110.431
Ge1 C2 H8 110.431 C2 Ge1 H3 110.594
C2 Ge1 H4 110.594 C2 Ge1 H5 110.594
H3 Ge1 H4 108.326 H3 Ge1 H5 108.326
H4 Ge1 H5 108.326 H6 C2 H7 108.494
H6 C2 H8 108.494 H7 C2 H8 108.494
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.993      
2 C -0.748      
3 H -0.256      
4 H -0.256      
5 H -0.256      
6 H 0.174      
7 H 0.174      
8 H 0.174      


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 -0.700 0.700
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.510 0.000 0.000
y 0.000 -27.510 0.000
z 0.000 0.000 -27.509
Traceless
 xyz
x -0.001 0.000 0.000
y 0.000 -0.001 0.000
z 0.000 0.000 0.001
Polar
3z2-r20.003
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 6.673 0.000 0.000
y 0.000 6.673 0.000
z 0.000 0.000 8.026


<r2> (average value of r2) Å2
<r2> 60.374
(<r2>)1/2 7.770