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

using model chemistry: BLYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-2116.893029
Energy at 298.15K-2116.899216
HF Energy-2116.893029
Nuclear repulsion energy119.259746
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 BLYP/6-31G(2df,p)
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 2981 2965 6.24      
2 A1 2096 2084 64.14      
3 A1 1230 1223 0.03      
4 A1 824 819 134.11      
5 A1 604 601 16.94      
6 A2 171 170 0.00      
7 E 3058 3041 9.06      
7 E 3058 3041 9.06      
8 E 2103 2092 136.94      
8 E 2103 2092 136.93      
9 E 1437 1429 0.69      
9 E 1437 1429 0.69      
10 E 884 879 6.45      
10 E 884 879 6.45      
11 E 827 822 67.41      
11 E 827 822 67.41      
12 E 476 474 9.86      
12 E 476 474 9.85      

Unscaled Zero Point Vibrational Energy (zpe) 12737.1 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12667.1 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 BLYP/6-31G(2df,p)
ABC
1.77788 0.28250 0.28250

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.392
C2 0.000 0.000 -1.576
H3 0.000 1.442 0.937
H4 -1.248 -0.721 0.937
H5 1.248 -0.721 0.937
H6 0.000 -1.029 -1.964
H7 -0.891 0.514 -1.964
H8 0.891 0.514 -1.964

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96761.54141.54141.54142.57012.57012.5701
C21.96762.89732.89732.89731.09921.09921.0992
H31.54142.89732.49692.49693.81013.17313.1731
H41.54142.89732.49692.49693.17313.17313.8101
H51.54142.89732.49692.49693.17313.81013.1731
H62.57011.09923.81013.17313.17311.78151.7815
H72.57011.09923.17313.17313.81011.78151.7815
H82.57011.09923.17313.81013.17311.78151.7815

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 110.652 Ge1 C2 H7 110.652
Ge1 C2 H8 110.652 C2 Ge1 H3 110.731
C2 Ge1 H4 110.731 C2 Ge1 H5 110.731
H3 Ge1 H4 108.183 H3 Ge1 H5 108.183
H4 Ge1 H5 108.183 H6 C2 H7 108.265
H6 C2 H8 108.265 H7 C2 H8 108.265
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge -0.003      
2 C -0.391      
3 H 0.012      
4 H 0.012      
5 H 0.012      
6 H 0.120      
7 H 0.120      
8 H 0.120      


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 -0.938 0.938
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.241 0.000 0.000
y 0.000 -27.241 0.000
z 0.000 0.000 -26.717
Traceless
 xyz
x -0.262 0.000 0.000
y 0.000 -0.262 0.000
z 0.000 0.000 0.524
Polar
3z2-r21.048
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 5.974 0.000 0.000
y 0.000 5.974 0.000
z 0.000 0.000 7.174


<r2> (average value of r2) Å2
<r2> 60.326
(<r2>)1/2 7.767