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

using model chemistry: B3LYP/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B3LYP/Def2TZVPP
 hartrees
Energy at 0K-2118.783064
Energy at 298.15K-2118.789291
HF Energy-2118.783064
Nuclear repulsion energy119.519305
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 B3LYP/Def2TZVPP
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 3046 2932 9.11      
2 A1 2122 2042 69.84      
3 A1 1282 1234 2.00      
4 A1 841 810 153.40      
5 A1 591 568 18.89      
6 A2 164 158 0.00      
7 E 3126 3009 8.38      
7 E 3126 3009 8.38      
8 E 2123 2043 150.17      
8 E 2123 2043 150.16      
9 E 1470 1415 2.23      
9 E 1470 1415 2.23      
10 E 901 868 5.40      
10 E 901 868 5.40      
11 E 852 820 72.06      
11 E 852 820 72.06      
12 E 489 471 14.66      
12 E 489 471 14.66      

Unscaled Zero Point Vibrational Energy (zpe) 12982.8 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 12497.3 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 B3LYP/Def2TZVPP
ABC
1.78432 0.28361 0.28361

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.391
C2 0.000 0.000 -1.575
H3 0.000 1.442 0.933
H4 -1.249 -0.721 0.933
H5 1.249 -0.721 0.933
H6 0.000 -1.021 -1.956
H7 -0.884 0.510 -1.956
H8 0.884 0.510 -1.956

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96651.54021.54021.54022.55922.55922.5592
C21.96652.89312.89312.89311.08911.08911.0891
H31.54022.89312.49742.49743.79573.16113.1611
H41.54022.89312.49742.49743.16113.16113.7957
H51.54022.89312.49742.49743.16113.79573.1611
H62.55921.08913.79573.16113.16111.76761.7676
H72.55921.08913.16113.16113.79571.76761.7676
H82.55921.08913.16113.79573.16111.76761.7676

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 110.442 Ge1 C2 H7 110.442
Ge1 C2 H8 110.442 C2 Ge1 H3 110.590
C2 Ge1 H4 110.590 C2 Ge1 H5 110.590
H3 Ge1 H4 108.330 H3 Ge1 H5 108.330
H4 Ge1 H5 108.330 H6 C2 H7 108.483
H6 C2 H8 108.483 H7 C2 H8 108.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.137      
2 C -0.393      
3 H -0.025      
4 H -0.025      
5 H -0.025      
6 H 0.110      
7 H 0.110      
8 H 0.110      


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 -0.706 0.706
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.524 0.000 0.000
y 0.000 -27.524 0.000
z 0.000 0.000 -27.512
Traceless
 xyz
x -0.006 0.000 0.000
y 0.000 -0.006 0.000
z 0.000 0.000 0.012
Polar
3z2-r20.024
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 6.398 0.000 0.000
y 0.000 6.398 0.000
z 0.000 0.000 7.643


<r2> (average value of r2) Å2
<r2> 60.387
(<r2>)1/2 7.771