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

using model chemistry: B97D3/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 B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-2119.786046
Energy at 298.15K-2119.792209
HF Energy-2119.786046
Nuclear repulsion energy119.205402
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 B97D3/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 2995 2949 11.57      
2 A1 2073 2041 73.30      
3 A1 1245 1226 0.91      
4 A1 822 810 145.20      
5 A1 571 562 18.25      
6 A2 153 150 0.00      
7 E 3080 3033 10.53      
7 E 3080 3033 10.53      
8 E 2082 2050 155.89      
8 E 2082 2050 155.88      
9 E 1441 1419 1.86      
9 E 1441 1419 1.86      
10 E 882 869 4.40      
10 E 882 869 4.40      
11 E 833 820 66.95      
11 E 833 820 66.93      
12 E 480 472 13.90      
12 E 480 472 13.90      

Unscaled Zero Point Vibrational Energy (zpe) 12726.4 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 12531.7 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 B97D3/aug-cc-pVTZ
ABC
1.77249 0.28211 0.28211

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.392
C2 0.000 0.000 -1.580
H3 0.000 1.446 0.930
H4 -1.253 -0.723 0.930
H5 1.253 -0.723 0.930
H6 0.000 -1.026 -1.956
H7 -0.889 0.513 -1.956
H8 0.889 0.513 -1.956

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.97251.54301.54301.54302.56302.56302.5630
C21.97252.89662.89662.89661.09301.09301.0930
H31.54302.89662.50542.50543.80033.16043.1604
H41.54302.89662.50542.50543.16043.16043.8003
H51.54302.89662.50542.50543.16043.80033.1604
H62.56301.09303.80033.16043.16041.77761.7776
H72.56301.09303.16043.16043.80031.77761.7776
H82.56301.09303.16043.80033.16041.77761.7776

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 110.126 Ge1 C2 H7 110.126
Ge1 C2 H8 110.126 C2 Ge1 H3 110.371
C2 Ge1 H4 110.371 C2 Ge1 H5 110.371
H3 Ge1 H4 108.557 H3 Ge1 H5 108.557
H4 Ge1 H5 108.557 H6 C2 H7 108.809
H6 C2 H8 108.809 H7 C2 H8 108.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.915      
2 C -0.583      
3 H -0.243      
4 H -0.243      
5 H -0.243      
6 H 0.132      
7 H 0.132      
8 H 0.132      


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 -0.724 0.724
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.330 0.000 0.000
y 0.000 -27.330 0.000
z 0.000 0.000 -27.291
Traceless
 xyz
x -0.020 0.000 0.000
y 0.000 -0.020 0.000
z 0.000 0.000 0.039
Polar
3z2-r20.078
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 6.840 0.000 0.000
y 0.000 6.840 0.000
z 0.000 0.000 8.271


<r2> (average value of r2) Å2
<r2> 60.478
(<r2>)1/2 7.777