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

using model chemistry: B3PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-2116.648340
Energy at 298.15K-2116.654609
HF Energy-2116.648340
Nuclear repulsion energy120.164154
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 B3PW91/6-31G*
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 3077 2943 6.89      
2 A1 2065 1976 67.99      
3 A1 1318 1261 2.52      
4 A1 839 802 128.70      
5 A1 629 602 15.39      
6 A2 173 165 0.00      
7 E 3168 3031 7.03      
7 E 3168 3031 7.03      
8 E 2088 1998 141.53      
8 E 2088 1998 141.53      
9 E 1501 1436 2.48      
9 E 1501 1436 2.48      
10 E 913 874 0.00      
10 E 913 874 0.00      
11 E 867 830 79.60      
11 E 867 830 79.60      
12 E 497 475 12.41      
12 E 497 475 12.41      

Unscaled Zero Point Vibrational Energy (zpe) 13083.8 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12517.3 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 B3PW91/6-31G*
ABC
1.77866 0.28899 0.28899

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.386
C2 0.000 0.000 -1.557
H3 0.000 1.444 0.934
H4 -1.250 -0.722 0.934
H5 1.250 -0.722 0.934
H6 0.000 -1.025 -1.939
H7 -0.888 0.512 -1.939
H8 0.888 0.512 -1.939

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.94271.54421.54421.54422.54082.54082.5408
C21.94272.87882.87882.87881.09391.09391.0939
H31.54422.87882.50052.50053.78783.14783.1478
H41.54422.87882.50052.50053.14783.14783.7878
H51.54422.87882.50052.50053.14783.78783.1478
H62.54081.09393.78783.14783.14781.77531.7753
H72.54081.09393.14783.14783.78781.77531.7753
H82.54081.09393.14783.78783.14781.77531.7753

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 110.451 Ge1 C2 H7 110.451
Ge1 C2 H8 110.451 C2 Ge1 H3 110.783
C2 Ge1 H4 110.783 C2 Ge1 H5 110.783
H3 Ge1 H4 108.128 H3 Ge1 H5 108.128
H4 Ge1 H5 108.128 H6 C2 H7 108.474
H6 C2 H8 108.474 H7 C2 H8 108.474
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.033      
2 C -0.677      
3 H 0.021      
4 H 0.021      
5 H 0.021      
6 H 0.194      
7 H 0.194      
8 H 0.194      


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 -0.896 0.896
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.998 0.000 0.000
y 0.000 -26.998 0.000
z 0.000 0.000 -26.736
Traceless
 xyz
x -0.131 0.000 0.000
y 0.000 -0.131 0.000
z 0.000 0.000 0.261
Polar
3z2-r20.523
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 5.425 0.000 0.000
y 0.000 5.425 0.000
z 0.000 0.000 6.304


<r2> (average value of r2) Å2
<r2> 59.416
(<r2>)1/2 7.708