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

using model chemistry: TPSSh/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2116.638041
Energy at 298.15K-2116.644323
HF Energy-2116.638041
Nuclear repulsion energy120.835453
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/6-31+G**
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 3054 2940 14.93      
2 A1 2265 2180 78.99      
3 A1 1299 1251 3.21      
4 A1 850 818 142.71      
5 A1 628 604 18.28      
6 A2 176 169 0.00      
7 E 3144 3026 11.53      
7 E 3144 3026 11.53      
8 E 2276 2191 160.41      
8 E 2276 2191 160.40      
9 E 1490 1434 2.78      
9 E 1490 1434 2.78      
10 E 918 884 5.12      
10 E 918 884 5.12      
11 E 852 820 68.26      
11 E 852 820 68.27      
12 E 493 475 13.01      
12 E 493 475 13.01      

Unscaled Zero Point Vibrational Energy (zpe) 13310.1 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 12810.9 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/6-31+G**
ABC
1.79318 0.29237 0.29237

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.383
C2 0.000 0.000 -1.545
H3 0.000 1.433 0.923
H4 -1.241 -0.717 0.923
H5 1.241 -0.717 0.923
H6 0.000 -1.026 -1.923
H7 -0.889 0.513 -1.923
H8 0.889 0.513 -1.923

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.92791.53151.53151.53152.52402.52402.5240
C21.92792.85392.85392.85391.09361.09361.0936
H31.53152.85392.48222.48223.76133.12023.1202
H41.53152.85392.48222.48223.12023.12023.7613
H51.53152.85392.48222.48223.12023.76133.1202
H62.52401.09363.76133.12023.12021.77751.7775
H72.52401.09363.12023.12023.76131.77751.7775
H82.52401.09363.12023.76133.12021.77751.7775

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 110.218 Ge1 C2 H7 110.218
Ge1 C2 H8 110.218 C2 Ge1 H3 110.647
C2 Ge1 H4 110.647 C2 Ge1 H5 110.647
H3 Ge1 H4 108.270 H3 Ge1 H5 108.270
H4 Ge1 H5 108.270 H6 C2 H7 108.714
H6 C2 H8 108.714 H7 C2 H8 108.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.165      
2 C -0.641      
3 H -0.014      
4 H -0.014      
5 H -0.014      
6 H 0.172      
7 H 0.172      
8 H 0.172      


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 -0.839 0.839
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 5.755 0.000 0.000
y 0.000 5.755 0.000
z 0.000 0.000 6.911


<r2> (average value of r2) Å2
<r2> 59.168
(<r2>)1/2 7.692