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

using model chemistry: HF/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 HF/6-31G**
 hartrees
Energy at 0K-2114.612924
Energy at 298.15K-2114.619380
HF Energy-2114.612924
Nuclear repulsion energy120.354253
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 HF/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 3194 2883 14.52      
2 A1 2339 2111 81.32      
3 A1 1416 1278 2.61      
4 A1 926 836 200.33      
5 A1 645 582 16.85      
6 A2 189 171 0.00      
7 E 3279 2960 15.47      
7 E 3279 2960 15.47      
8 E 2331 2104 184.74      
8 E 2331 2104 184.74      
9 E 1596 1440 1.40      
9 E 1596 1440 1.40      
10 E 982 887 15.08      
10 E 982 887 15.08      
11 E 923 833 95.43      
11 E 923 833 95.43      
12 E 529 477 18.54      
12 E 529 477 18.54      

Unscaled Zero Point Vibrational Energy (zpe) 13993.3 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 12630.4 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 HF/6-31G**
ABC
1.80269 0.28820 0.28820

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.388
C2 0.000 0.000 -1.561
H3 0.000 1.436 0.925
H4 -1.243 -0.718 0.925
H5 1.243 -0.718 0.925
H6 0.000 -1.016 -1.940
H7 -0.880 0.508 -1.940
H8 0.880 0.508 -1.940

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.94911.53271.53271.53272.53962.53962.5396
C21.94912.87082.87082.87081.08411.08411.0841
H31.53272.87082.48652.48653.77033.13693.1369
H41.53272.87082.48652.48653.13693.13693.7703
H51.53272.87082.48652.48653.13693.77033.1369
H62.53961.08413.77033.13693.13691.75961.7596
H72.53961.08413.13693.13693.77031.75961.7596
H82.53961.08413.13693.77033.13691.75961.7596

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 110.432 Ge1 C2 H7 110.432
Ge1 C2 H8 110.432 C2 Ge1 H3 110.509
C2 Ge1 H4 110.509 C2 Ge1 H5 110.509
H3 Ge1 H4 108.414 H3 Ge1 H5 108.414
H4 Ge1 H5 108.414 H6 C2 H7 108.493
H6 C2 H8 108.493 H7 C2 H8 108.493
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.314      
2 C -0.543      
3 H -0.059      
4 H -0.059      
5 H -0.059      
6 H 0.135      
7 H 0.135      
8 H 0.135      


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 -0.756 0.756
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.651 0.000 0.000
y 0.000 -27.651 0.000
z 0.000 0.000 -27.647
Traceless
 xyz
x -0.002 0.000 0.000
y 0.000 -0.002 0.000
z 0.000 0.000 0.004
Polar
3z2-r20.009
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 5.219 0.000 0.000
y 0.000 5.219 0.000
z 0.000 0.000 5.998


<r2> (average value of r2) Å2
<r2> 59.840
(<r2>)1/2 7.736