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

using model chemistry: B3LYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2116.730490
Energy at 298.15K-2116.736774
HF Energy-2116.730490
Nuclear repulsion energy120.556004
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/6-31+G**
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 3054 2944 13.20      
2 A1 2241 2161 77.17      
3 A1 1292 1245 4.82      
4 A1 851 821 139.28      
5 A1 620 598 17.31      
6 A2 175 169 0.00      
7 E 3141 3029 9.69      
7 E 3141 3029 9.69      
8 E 2249 2169 157.14      
8 E 2249 2169 157.15      
9 E 1477 1424 3.78      
9 E 1477 1424 3.78      
10 E 914 881 4.57      
10 E 914 881 4.57      
11 E 853 822 67.67      
11 E 853 822 67.67      
12 E 499 481 13.11      
12 E 499 481 13.12      

Unscaled Zero Point Vibrational Energy (zpe) 13249.8 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 12775.5 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/6-31+G**
ABC
1.78737 0.29083 0.29083

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.385
C2 0.000 0.000 -1.552
H3 0.000 1.438 0.927
H4 -1.245 -0.719 0.927
H5 1.245 -0.719 0.927
H6 0.000 -1.025 -1.932
H7 -0.888 0.513 -1.932
H8 0.888 0.513 -1.932

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.93721.53671.53671.53672.53382.53382.5338
C21.93722.86582.86582.86581.09341.09341.0934
H31.53672.86582.49092.49093.77373.13333.1333
H41.53672.86582.49092.49093.13333.13333.7737
H51.53672.86582.49092.49093.13333.77373.1333
H62.53381.09343.77373.13333.13331.77591.7759
H72.53381.09343.13333.13333.77371.77591.7759
H82.53381.09343.13333.77373.13331.77591.7759

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 110.334 Ge1 C2 H7 110.334
Ge1 C2 H8 110.334 C2 Ge1 H3 110.638
C2 Ge1 H4 110.638 C2 Ge1 H5 110.638
H3 Ge1 H4 108.280 H3 Ge1 H5 108.280
H4 Ge1 H5 108.280 H6 C2 H7 108.595
H6 C2 H8 108.595 H7 C2 H8 108.595
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.122      
2 C -0.589      
3 H -0.008      
4 H -0.008      
5 H -0.008      
6 H 0.163      
7 H 0.163      
8 H 0.163      


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 -0.789 0.789
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.452 0.000 0.000
y 0.000 -27.452 0.000
z 0.000 0.000 -27.614
Traceless
 xyz
x 0.081 0.000 0.000
y 0.000 0.081 0.000
z 0.000 0.000 -0.162
Polar
3z2-r2-0.324
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 5.795 0.000 0.000
y 0.000 5.795 0.000
z 0.000 0.000 6.988


<r2> (average value of r2) Å2
<r2> 59.512
(<r2>)1/2 7.714