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

using model chemistry: wB97X-D/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 wB97X-D/aug-cc-pVTZ
 hartrees
Energy at 0K-2118.823453
Energy at 298.15K-2118.829741
HF Energy-2118.823453
Nuclear repulsion energy120.110326
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 wB97X-D/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 3072 2938 8.40      
2 A1 2192 2097 72.41      
3 A1 1288 1232 4.47      
4 A1 858 821 148.97      
5 A1 607 581 20.81      
6 A2 171 163 0.00      
7 E 3158 3021 8.04      
7 E 3158 3021 8.02      
8 E 2186 2091 161.24      
8 E 2186 2091 161.33      
9 E 1478 1413 2.78      
9 E 1478 1413 2.78      
10 E 913 874 8.67      
10 E 913 874 8.66      
11 E 856 819 71.78      
11 E 856 819 71.73      
12 E 497 476 14.20      
12 E 497 476 14.19      

Unscaled Zero Point Vibrational Energy (zpe) 13181.5 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12609.4 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 wB97X-D/aug-cc-pVTZ
ABC
1.79253 0.28715 0.28715

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVTZ

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 -1.563
H3 0.000 1.437 0.927
H4 -1.245 -0.719 0.927
H5 1.245 -0.719 0.927
H6 0.000 -1.020 -1.943
H7 -0.884 0.510 -1.943
H8 0.884 0.510 -1.943

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95151.53471.53471.53472.54512.54512.5451
C21.95152.87482.87482.87481.08881.08881.0888
H31.53472.87482.48932.48933.77833.14283.1428
H41.53472.87482.48932.48933.14283.14283.7783
H51.53472.87482.48932.48933.14283.77833.1428
H62.54511.08883.77833.14283.14281.76711.7671
H72.54511.08883.14283.14283.77831.76711.7671
H82.54511.08883.14283.77833.14281.76711.7671

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 110.438 Ge1 C2 H7 110.438
Ge1 C2 H8 110.438 C2 Ge1 H3 110.532
C2 Ge1 H4 110.532 C2 Ge1 H5 110.532
H3 Ge1 H4 108.390 H3 Ge1 H5 108.390
H4 Ge1 H5 108.390 H6 C2 H7 108.487
H6 C2 H8 108.487 H7 C2 H8 108.487
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 1.001      
2 C -0.955      
3 H -0.252      
4 H -0.252      
5 H -0.252      
6 H 0.236      
7 H 0.236      
8 H 0.236      


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 -0.711 0.711
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.234 0.000 0.000
y 0.000 -27.234 0.000
z 0.000 0.000 -27.165
Traceless
 xyz
x -0.035 0.000 0.000
y 0.000 -0.035 0.000
z 0.000 0.000 0.069
Polar
3z2-r20.138
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 6.561 0.000 0.000
y 0.000 6.562 0.000
z 0.000 0.000 7.754


<r2> (average value of r2) Å2
<r2> 59.732
(<r2>)1/2 7.729