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

using model chemistry: HF/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/SDD
 hartrees
Energy at 0K-44.987718
Energy at 298.15K-44.994056
HF Energy-44.987718
Nuclear repulsion energy28.000467
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 HF/SDD
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 3201 2882 40.92      
2 A1 2167 1951 116.72      
3 A1 1449 1305 18.02      
4 A1 908 818 255.76      
5 A1 612 551 20.83      
6 A2 132 119 0.00      
7 E 3300 2971 28.92      
7 E 3300 2971 28.92      
8 E 2145 1931 274.04      
8 E 2145 1931 274.04      
9 E 1615 1454 6.95      
9 E 1615 1454 6.95      
10 E 976 879 6.58      
10 E 976 879 6.58      
11 E 939 846 137.25      
11 E 939 846 137.25      
12 E 525 473 22.52      
12 E 525 473 22.52      

Unscaled Zero Point Vibrational Energy (zpe) 13732.8 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 12365.1 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 HF/SDD
ABC
1.78428 0.27949 0.27949

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.394
C2 0.000 0.000 -1.589
H3 0.000 1.446 0.937
H4 -1.253 -0.723 0.937
H5 1.253 -0.723 0.937
H6 0.000 -1.016 -1.965
H7 -0.880 0.508 -1.965
H8 0.880 0.508 -1.965

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.98321.54471.54471.54472.56922.56922.5692
C21.98322.91052.91052.91051.08381.08381.0838
H31.54472.91052.50512.50513.80613.17443.1744
H41.54472.91052.50512.50513.17443.17443.8061
H51.54472.91052.50512.50513.17443.80613.1744
H62.56921.08383.80613.17443.17441.76051.7605
H72.56921.08383.17443.17443.80611.76051.7605
H82.56921.08383.17443.80613.17441.76051.7605

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 110.318 Ge1 C2 H7 110.318
Ge1 C2 H8 110.318 C2 Ge1 H3 110.560
C2 Ge1 H4 110.560 C2 Ge1 H5 110.560
H3 Ge1 H4 108.361 H3 Ge1 H5 108.361
H4 Ge1 H5 108.361 H6 C2 H7 108.612
H6 C2 H8 108.612 H7 C2 H8 108.612
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.669      
2 C -0.865      
3 H -0.137      
4 H -0.137      
5 H -0.137      
6 H 0.203      
7 H 0.203      
8 H 0.203      


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 -0.553 0.553
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.792 0.000 0.000
y 0.000 -22.792 0.000
z 0.000 0.000 -22.905
Traceless
 xyz
x 0.057 0.000 0.000
y 0.000 0.057 0.000
z 0.000 0.000 -0.113
Polar
3z2-r2-0.226
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 4.579 0.000 0.000
y 0.000 4.579 0.000
z 0.000 0.000 5.559


<r2> (average value of r2) Å2
<r2> 53.622
(<r2>)1/2 7.323