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

using model chemistry: HSEh1PBE/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HSEh1PBE/3-21G
 hartrees
Energy at 0K-2108.128826
Energy at 298.15K-2108.135112
HF Energy-2108.128826
Nuclear repulsion energy119.883632
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 HSEh1PBE/3-21G
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 3083 2970 5.65      
2 A1 2050 1975 73.67      
3 A1 1369 1319 18.32      
4 A1 847 816 168.68      
5 A1 645 621 15.32      
6 A2 170 164 0.00      
7 E 3169 3053 6.00      
7 E 3169 3053 6.00      
8 E 2050 1975 181.22      
8 E 2050 1975 181.20      
9 E 1521 1466 8.08      
9 E 1521 1466 8.08      
10 E 912 879 42.99      
10 E 912 879 42.99      
11 E 875 843 71.34      
11 E 875 843 71.33      
12 E 484 466 11.28      
12 E 484 466 11.28      

Unscaled Zero Point Vibrational Energy (zpe) 13093.6 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 12613.1 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 HSEh1PBE/3-21G
ABC
1.76644 0.28765 0.28765

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

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 -1.559
H3 0.000 1.452 0.925
H4 -1.258 -0.726 0.925
H5 1.258 -0.726 0.925
H6 0.000 -1.023 -1.947
H7 -0.886 0.512 -1.947
H8 0.886 0.512 -1.947

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.94701.54841.54841.54842.54982.54982.5498
C21.94702.87712.87712.87711.09441.09441.0944
H31.54842.87712.51572.51573.79173.14953.1495
H41.54842.87712.51572.51573.14953.14953.7917
H51.54842.87712.51572.51573.14953.79173.1495
H62.54981.09443.79173.14953.14951.77211.7721
H72.54981.09443.14953.14953.79171.77211.7721
H82.54981.09443.14953.79173.14951.77211.7721

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 110.793 Ge1 C2 H7 110.794
Ge1 C2 H8 110.794 C2 Ge1 H3 110.274
C2 Ge1 H4 110.274 C2 Ge1 H5 110.274
H3 Ge1 H4 108.657 H3 Ge1 H5 108.657
H4 Ge1 H5 108.657 H6 C2 H7 108.117
H6 C2 H8 108.117 H7 C2 H8 108.117
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.589      
2 C -0.981      
3 H -0.104      
4 H -0.104      
5 H -0.104      
6 H 0.235      
7 H 0.235      
8 H 0.235      


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 -0.725 0.725
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.476 0.000 0.000
y 0.000 -27.476 0.000
z 0.000 0.000 -27.014
Traceless
 xyz
x -0.231 0.000 0.000
y 0.000 -0.231 0.000
z 0.000 0.000 0.463
Polar
3z2-r20.925
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 4.822 0.000 0.000
y 0.000 4.821 0.000
z 0.000 0.000 5.465


<r2> (average value of r2) Å2
<r2> 59.878
(<r2>)1/2 7.738