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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-2118.442706
Energy at 298.15K-2118.448956
HF Energy-2118.442706
Nuclear repulsion energy120.017490
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/aug-cc-pVTZ
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 3064 2947 7.02      
2 A1 2140 2058 66.81      
3 A1 1269 1221 3.61      
4 A1 842 810 140.85      
5 A1 605 582 20.22      
6 A2 165 158 0.00      
7 E 3154 3033 5.82      
7 E 3154 3033 5.83      
8 E 2141 2059 144.50      
8 E 2141 2059 144.50      
9 E 1461 1405 2.72      
9 E 1461 1405 2.72      
10 E 902 867 4.75      
10 E 902 867 4.75      
11 E 847 815 71.17      
11 E 847 815 71.17      
12 E 491 473 13.36      
12 E 491 473 13.36      

Unscaled Zero Point Vibrational Energy (zpe) 13038.4 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 12540.3 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 HSEh1PBE/aug-cc-pVTZ
ABC
1.78738 0.28691 0.28691

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.389
C2 0.000 0.000 -1.565
H3 0.000 1.441 0.927
H4 -1.248 -0.720 0.927
H5 1.248 -0.720 0.927
H6 0.000 -1.022 -1.943
H7 -0.885 0.511 -1.943
H8 0.885 0.511 -1.943

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95341.53801.53801.53802.54542.54542.5454
C21.95342.87852.87852.87851.08951.08951.0895
H31.53802.87852.49502.49503.78163.14393.1439
H41.53802.87852.49502.49503.14393.14393.7816
H51.53802.87852.49502.49503.14393.78163.1439
H62.54541.08953.78163.14393.14391.77001.7700
H72.54541.08953.14393.14393.78161.77001.7700
H82.54541.08953.14393.78163.14391.77001.7700

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 110.291 Ge1 C2 H7 110.291
Ge1 C2 H8 110.291 C2 Ge1 H3 110.505
C2 Ge1 H4 110.505 C2 Ge1 H5 110.505
H3 Ge1 H4 108.418 H3 Ge1 H5 108.418
H4 Ge1 H5 108.418 H6 C2 H7 108.639
H6 C2 H8 108.639 H7 C2 H8 108.639
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.820      
2 C -0.716      
3 H -0.219      
4 H -0.219      
5 H -0.219      
6 H 0.185      
7 H 0.185      
8 H 0.185      


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 -0.730 0.730
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.261 0.000 0.000
y 0.000 -27.261 0.000
z 0.000 0.000 -27.208
Traceless
 xyz
x -0.027 0.000 0.000
y 0.000 -0.027 0.000
z 0.000 0.000 0.053
Polar
3z2-r20.107
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 6.626 0.000 0.000
y 0.000 6.626 0.000
z 0.000 0.000 7.911


<r2> (average value of r2) Å2
<r2> 59.799
(<r2>)1/2 7.733