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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G**
 hartrees
Energy at 0K-2116.321919
Energy at 298.15K-2116.328218
HF Energy-2116.321919
Nuclear repulsion energy120.568990
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/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 3088 2947 5.88      
2 A1 2266 2163 63.20      
3 A1 1291 1232 2.99      
4 A1 846 808 124.45      
5 A1 633 604 15.69      
6 A2 187 179 0.00      
7 E 3189 3043 5.65      
7 E 3189 3043 5.66      
8 E 2281 2177 133.27      
8 E 2281 2177 133.28      
9 E 1481 1413 2.26      
9 E 1481 1413 2.26      
10 E 916 874 2.87      
10 E 916 874 2.87      
11 E 857 817 74.51      
11 E 857 817 74.51      
12 E 495 472 9.71      
12 E 495 472 9.71      

Unscaled Zero Point Vibrational Energy (zpe) 13372.9 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 12761.8 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/6-31G**
ABC
1.79088 0.29056 0.29056

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/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 -1.553
H3 0.000 1.437 0.925
H4 -1.244 -0.718 0.925
H5 1.244 -0.718 0.925
H6 0.000 -1.025 -1.932
H7 -0.887 0.512 -1.932
H8 0.887 0.512 -1.932

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.93911.53451.53451.53452.53352.53352.5335
C21.93912.86492.86492.86491.09211.09211.0921
H31.53452.86492.48812.48813.77073.13093.1309
H41.53452.86492.48812.48813.13093.13093.7707
H51.53452.86492.48812.48813.13093.77073.1309
H62.53351.09213.77073.13093.13091.77461.7746
H72.53351.09213.13093.13093.77071.77461.7746
H82.53351.09213.13093.77073.13091.77461.7746

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 110.253 Ge1 C2 H7 110.253
Ge1 C2 H8 110.253 C2 Ge1 H3 110.590
C2 Ge1 H4 110.590 C2 Ge1 H5 110.590
H3 Ge1 H4 108.330 H3 Ge1 H5 108.330
H4 Ge1 H5 108.330 H6 C2 H7 108.678
H6 C2 H8 108.678 H7 C2 H8 108.678
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.074      
2 C -0.534      
3 H 0.000      
4 H 0.000      
5 H 0.000      
6 H 0.153      
7 H 0.153      
8 H 0.153      


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 -0.857 0.857
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.008 0.000 0.000
y 0.000 -27.008 0.000
z 0.000 0.000 -26.730
Traceless
 xyz
x -0.139 0.000 0.000
y 0.000 -0.139 0.000
z 0.000 0.000 0.278
Polar
3z2-r20.556
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 5.440 0.000 0.000
y 0.000 5.440 0.000
z 0.000 0.000 6.341


<r2> (average value of r2) Å2
<r2> 59.148
(<r2>)1/2 7.691