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

using model chemistry: HF/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-2116.782392
Energy at 298.15K-2116.788824
HF Energy-2116.782392
Nuclear repulsion energy119.866050
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/aug-cc-pVQZ
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 3163 2874 14.91      
2 A1 2225 2021 86.82      
3 A1 1396 1268 3.48      
4 A1 926 841 209.87      
5 A1 624 567 20.33      
6 A2 177 161 0.00      
7 E 3239 2942 16.41      
7 E 3239 2942 16.41      
8 E 2200 1999 204.01      
8 E 2200 1999 204.01      
9 E 1581 1436 1.82      
9 E 1581 1436 1.82      
10 E 969 880 19.14      
10 E 969 880 19.14      
11 E 914 831 90.22      
11 E 914 831 90.22      
12 E 529 480 20.80      
12 E 529 480 20.80      

Unscaled Zero Point Vibrational Energy (zpe) 13687.3 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 12434.9 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/aug-cc-pVQZ
ABC
1.79669 0.28522 0.28522

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.390
C2 0.000 0.000 -1.570
H3 0.000 1.440 0.927
H4 -1.248 -0.720 0.927
H5 1.248 -0.720 0.927
H6 0.000 -1.014 -1.949
H7 -0.878 0.507 -1.949
H8 0.878 0.507 -1.949

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96071.53741.53741.53742.54912.54912.5491
C21.96072.88342.88342.88341.08221.08221.0822
H31.53742.88342.49502.49503.78093.14853.1485
H41.53742.88342.49502.49503.14853.14853.7809
H51.53742.88342.49502.49503.14853.78093.1485
H62.54911.08223.78093.14853.14851.75631.7563
H72.54911.08223.14853.14853.78091.75631.7563
H82.54911.08223.14853.78093.14851.75631.7563

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 110.448 Ge1 C2 H7 110.448
Ge1 C2 H8 110.448 C2 Ge1 H3 110.447
C2 Ge1 H4 110.447 C2 Ge1 H5 110.447
H3 Ge1 H4 108.479 H3 Ge1 H5 108.479
H4 Ge1 H5 108.479 H6 C2 H7 108.477
H6 C2 H8 108.477 H7 C2 H8 108.477
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.631      
2 C -0.958      
3 H -0.141      
4 H -0.141      
5 H -0.141      
6 H 0.250      
7 H 0.250      
8 H 0.250      


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 -0.696 0.696
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.669 0.000 0.000
y 0.000 -27.669 0.000
z 0.000 0.000 -27.730
Traceless
 xyz
x 0.031 0.000 0.000
y 0.000 0.031 0.000
z 0.000 0.000 -0.062
Polar
3z2-r2-0.123
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 6.220 0.000 0.000
y 0.000 6.220 0.000
z 0.000 0.000 7.341


<r2> (average value of r2) Å2
<r2> 60.245
(<r2>)1/2 7.762