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

using model chemistry: HSEh1PBE/STO-3G

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/STO-3G
 hartrees
Energy at 0K-2094.065655
Energy at 298.15K-2094.071820
HF Energy-2094.065655
Nuclear repulsion energy126.063804
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/STO-3G
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 3364 2971 1.19      
2 A1 2389 2110 0.64      
3 A1 1545 1364 0.28      
4 A1 878 775 78.82      
5 A1 592 523 7.53      
6 A2 147 129 0.00      
7 E 3528 3115 0.42      
7 E 3528 3115 0.42      
8 E 2246 1983 0.22      
8 E 2246 1983 0.22      
9 E 1721 1520 2.74      
9 E 1721 1520 2.75      
10 E 1036 915 9.63      
10 E 1036 915 9.63      
11 E 951 840 39.18      
11 E 951 840 39.18      
12 E 552 488 7.46      
12 E 552 488 7.46      

Unscaled Zero Point Vibrational Energy (zpe) 14490.5 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 12796.6 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/STO-3G
ABC
1.99779 0.31125 0.31125

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.379
C2 0.000 0.000 -1.493
H3 0.000 1.327 0.848
H4 -1.149 -0.664 0.848
H5 1.149 -0.664 0.848
H6 0.000 -1.015 -1.903
H7 -0.879 0.507 -1.903
H8 0.879 0.507 -1.903

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.87141.40751.40751.40752.49682.49682.4968
C21.87142.69062.69062.69061.09441.09441.0944
H31.40752.69062.29862.29863.61233.00153.0015
H41.40752.69062.29862.29863.00153.00153.6123
H51.40752.69062.29862.29863.00153.61233.0015
H62.49681.09443.61233.00153.00151.75761.7576
H72.49681.09443.00153.00153.61231.75761.7576
H82.49681.09443.00153.61233.00151.75761.7576

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 111.996 Ge1 C2 H7 111.996
Ge1 C2 H8 111.996 C2 Ge1 H3 109.467
C2 Ge1 H4 109.467 C2 Ge1 H5 109.467
H3 Ge1 H4 109.476 H3 Ge1 H5 109.476
H4 Ge1 H5 109.476 H6 C2 H7 106.833
H6 C2 H8 106.833 H7 C2 H8 106.833
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.402      
2 C -0.385      
3 H -0.083      
4 H -0.083      
5 H -0.083      
6 H 0.078      
7 H 0.078      
8 H 0.078      


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 -0.115 0.115
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.954 0.000 0.000
y 0.000 -24.954 0.000
z 0.000 0.000 -25.116
Traceless
 xyz
x 0.081 0.000 0.000
y 0.000 0.081 0.000
z 0.000 0.000 -0.162
Polar
3z2-r2-0.323
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 2.119 0.000 0.000
y 0.000 2.119 0.000
z 0.000 0.000 2.572


<r2> (average value of r2) Å2
<r2> 54.967
(<r2>)1/2 7.414