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

using model chemistry: B3PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-2118.686062
Energy at 298.15K-2118.692317
HF Energy-2118.686062
Nuclear repulsion energy119.723514
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 B3PW91/6-311G*
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 2939 10.61      
2 A1 2125 2045 69.64      
3 A1 1300 1252 4.53      
4 A1 844 813 148.88      
5 A1 600 578 18.78      
6 A2 166 160 0.00      
7 E 3139 3022 10.31      
7 E 3139 3022 10.31      
8 E 2129 2050 147.77      
8 E 2129 2050 147.77      
9 E 1485 1430 4.72      
9 E 1485 1430 4.72      
10 E 907 873 2.29      
10 E 907 873 2.29      
11 E 858 826 82.76      
11 E 858 826 82.76      
12 E 499 480 14.35      
12 E 499 480 14.34      

Unscaled Zero Point Vibrational Energy (zpe) 13060.9 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12573.7 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 B3PW91/6-311G*
ABC
1.78272 0.28538 0.28538

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.390
C2 0.000 0.000 -1.568
H3 0.000 1.443 0.932
H4 -1.250 -0.722 0.932
H5 1.250 -0.722 0.932
H6 0.000 -1.022 -1.952
H7 -0.885 0.511 -1.952
H8 0.885 0.511 -1.952

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95741.54151.54151.54152.55492.55492.5549
C21.95742.88612.88612.88611.09201.09201.0920
H31.54152.88612.49962.49963.79373.15703.1570
H41.54152.88612.49962.49963.15703.15703.7937
H51.54152.88612.49962.49963.15703.79373.1570
H62.55491.09203.79373.15703.15701.77051.7705
H72.55491.09203.15703.15703.79371.77051.7705
H82.55491.09203.15703.79373.15701.77051.7705

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 110.593 Ge1 C2 H7 110.593
Ge1 C2 H8 110.593 C2 Ge1 H3 110.584
C2 Ge1 H4 110.584 C2 Ge1 H5 110.584
H3 Ge1 H4 108.336 H3 Ge1 H5 108.336
H4 Ge1 H5 108.336 H6 C2 H7 108.327
H6 C2 H8 108.327 H7 C2 H8 108.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.297      
2 C -0.960      
3 H -0.023      
4 H -0.023      
5 H -0.023      
6 H 0.244      
7 H 0.244      
8 H 0.244      


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 -0.762 0.762
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.193 0.000 0.000
y 0.000 -27.193 0.000
z 0.000 0.000 -27.185
Traceless
 xyz
x -0.004 0.000 0.000
y 0.000 -0.004 0.000
z 0.000 0.000 0.008
Polar
3z2-r20.016
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 5.838 0.000 0.000
y 0.000 5.838 0.000
z 0.000 0.000 6.711


<r2> (average value of r2) Å2
<r2> 60.004
(<r2>)1/2 7.746