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

using model chemistry: TPSSh/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 TPSSh/cc-pVTZ
 hartrees
Energy at 0K-2118.742079
Energy at 298.15K-2118.748317
HF Energy-2118.742079
Nuclear repulsion energy119.760863
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 TPSSh/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 3038 2941 9.97      
2 A1 2142 2074 70.33      
3 A1 1285 1244 0.99      
4 A1 843 816 151.29      
5 A1 595 576 20.08      
6 A2 163 158 0.00      
7 E 3119 3021 10.26      
7 E 3119 3021 10.27      
8 E 2145 2077 150.90      
8 E 2145 2077 150.88      
9 E 1480 1433 1.76      
9 E 1480 1433 1.76      
10 E 904 875 5.47      
10 E 904 875 5.47      
11 E 850 823 72.90      
11 E 850 823 72.89      
12 E 486 471 13.34      
12 E 486 471 13.34      

Unscaled Zero Point Vibrational Energy (zpe) 13016.7 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 12604.1 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 TPSSh/cc-pVTZ
ABC
1.78775 0.28504 0.28504

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

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 1.439 0.931
H4 -1.246 -0.719 0.931
H5 1.246 -0.719 0.931
H6 0.000 -1.022 -1.950
H7 -0.885 0.511 -1.950
H8 0.885 0.511 -1.950

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96051.53701.53701.53702.55412.55412.5541
C21.96052.88592.88592.88591.09081.09081.0908
H31.53702.88592.49172.49173.78963.15413.1541
H41.53702.88592.49172.49173.15413.15413.7896
H51.53702.88592.49172.49173.15413.78963.1541
H62.55411.09083.78963.15413.15411.77091.7709
H72.55411.09083.15413.15413.78961.77091.7709
H82.55411.09083.15413.78963.15411.77091.7709

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 110.389 Ge1 C2 H7 110.389
Ge1 C2 H8 110.389 C2 Ge1 H3 110.619
C2 Ge1 H4 110.619 C2 Ge1 H5 110.619
H3 Ge1 H4 108.299 H3 Ge1 H5 108.299
H4 Ge1 H5 108.299 H6 C2 H7 108.538
H6 C2 H8 108.538 H7 C2 H8 108.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.371      
2 C -0.319      
3 H -0.097      
4 H -0.097      
5 H -0.097      
6 H 0.080      
7 H 0.080      
8 H 0.080      


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 -0.752 0.752
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.184 0.000 0.000
y 0.000 6.184 0.000
z 0.000 0.000 7.362


<r2> (average value of r2) Å2
<r2> 59.972
(<r2>)1/2 7.744