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

using model chemistry: B97D3/TZVP

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/TZVP
 hartrees
Energy at 0K-2119.745573
Energy at 298.15K-2119.751729
HF Energy-2119.745573
Nuclear repulsion energy118.929582
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/TZVP
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 2997 2954 12.72      
2 A1 2074 2045 75.94      
3 A1 1255 1237 1.75      
4 A1 822 810 155.97      
5 A1 570 562 17.17      
6 A2 151 149 0.00      
7 E 3084 3040 11.86      
7 E 3084 3040 11.86      
8 E 2083 2053 159.47      
8 E 2083 2053 159.47      
9 E 1446 1426 2.94      
9 E 1446 1426 2.94      
10 E 884 872 4.47      
10 E 884 872 4.46      
11 E 838 826 72.64      
11 E 838 826 72.63      
12 E 477 470 14.28      
12 E 477 470 14.28      

Unscaled Zero Point Vibrational Energy (zpe) 12748.4 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 12564.8 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 B97D3/TZVP
ABC
1.76715 0.28058 0.28058

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.394
C2 0.000 0.000 -1.584
H3 0.000 1.449 0.931
H4 -1.255 -0.725 0.931
H5 1.255 -0.725 0.931
H6 0.000 -1.027 -1.962
H7 -0.890 0.514 -1.962
H8 0.890 0.514 -1.962

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.97811.54561.54561.54562.56972.56972.5697
C21.97812.90312.90312.90311.09431.09431.0943
H31.54562.90312.51012.51013.80803.16793.1679
H41.54562.90312.51012.51013.16793.16793.8080
H51.54562.90312.51012.51013.16793.80803.1679
H62.56971.09433.80803.16793.16791.77901.7790
H72.56971.09433.16793.16793.80801.77901.7790
H82.56971.09433.16793.80803.16791.77901.7790

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 110.175 Ge1 C2 H7 110.175
Ge1 C2 H8 110.175 C2 Ge1 H3 110.345
C2 Ge1 H4 110.345 C2 Ge1 H5 110.345
H3 Ge1 H4 108.584 H3 Ge1 H5 108.584
H4 Ge1 H5 108.584 H6 C2 H7 108.758
H6 C2 H8 108.758 H7 C2 H8 108.758
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.354      
2 C -0.510      
3 H -0.078      
4 H -0.078      
5 H -0.078      
6 H 0.130      
7 H 0.130      
8 H 0.130      


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 -0.697 0.697
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.295 0.000 0.000
y 0.000 -27.295 0.000
z 0.000 0.000 -27.309
Traceless
 xyz
x 0.007 0.000 0.000
y 0.000 0.007 0.000
z 0.000 0.000 -0.015
Polar
3z2-r2-0.030
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 6.262 0.000 0.000
y 0.000 6.262 0.000
z 0.000 0.000 7.362


<r2> (average value of r2) Å2
<r2> 60.685
(<r2>)1/2 7.790