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

using model chemistry: LSDA/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-2114.014087
Energy at 298.15K-2114.020312
HF Energy-2114.014087
Nuclear repulsion energy121.185770
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 LSDA/6-31G**
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 3018 2962 1.49      
2 A1 2236 2194 50.53      
3 A1 1226 1203 6.05      
4 A1 808 793 84.55      
5 A1 643 631 15.47      
6 A2 192 188 0.00      
7 E 3124 3066 1.38      
7 E 3124 3066 1.38      
8 E 2262 2219 99.10      
8 E 2262 2219 99.11      
9 E 1413 1387 3.61      
9 E 1413 1387 3.61      
10 E 886 870 0.30      
10 E 886 870 0.30      
11 E 821 806 62.88      
11 E 821 806 62.87      
12 E 477 468 5.24      
12 E 477 468 5.24      

Unscaled Zero Point Vibrational Energy (zpe) 13044.6 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 12800.7 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 LSDA/6-31G**
ABC
1.78295 0.29550 0.29550

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.382
C2 0.000 0.000 -1.538
H3 0.000 1.436 0.922
H4 -1.244 -0.718 0.922
H5 1.244 -0.718 0.922
H6 0.000 -1.032 -1.917
H7 -0.894 0.516 -1.917
H8 0.894 0.516 -1.917

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.91931.53431.53431.53432.51942.51942.5194
C21.91932.84842.84842.84841.09951.09951.0995
H31.53432.84842.48712.48713.76183.11533.1153
H41.53432.84842.48712.48713.11533.11533.7618
H51.53432.84842.48712.48713.11533.76183.1153
H62.51941.09953.76183.11533.11531.78771.7877
H72.51941.09953.11533.11533.76181.78771.7877
H82.51941.09953.11533.76183.11531.78771.7877

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 110.162 Ge1 C2 H7 110.162
Ge1 C2 H8 110.162 C2 Ge1 H3 110.634
C2 Ge1 H4 110.634 C2 Ge1 H5 110.634
H3 Ge1 H4 108.283 H3 Ge1 H5 108.283
H4 Ge1 H5 108.284 H6 C2 H7 108.772
H6 C2 H8 108.772 H7 C2 H8 108.772
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge -0.099      
2 C -0.522      
3 H 0.042      
4 H 0.042      
5 H 0.042      
6 H 0.164      
7 H 0.164      
8 H 0.164      


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 -0.923 0.923
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.884 0.000 0.000
y 0.000 -26.884 0.000
z 0.000 0.000 -26.459
Traceless
 xyz
x -0.213 0.000 0.000
y 0.000 -0.213 0.000
z 0.000 0.000 0.426
Polar
3z2-r20.851
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 5.597 0.000 0.000
y 0.000 5.598 0.000
z 0.000 0.000 6.502


<r2> (average value of r2) Å2
<r2> 58.503
(<r2>)1/2 7.649