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

using model chemistry: HF/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-44.961327
Energy at 298.15K-44.967741
HF Energy-44.961327
Nuclear repulsion energy28.116004
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/LANL2DZ
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 3199 2879 35.75      
2 A1 2212 1991 87.94      
3 A1 1458 1312 18.64      
4 A1 933 839 299.69      
5 A1 620 558 15.92      
6 A2 156 140 0.00      
7 E 3296 2966 25.90      
7 E 3296 2966 25.90      
8 E 2194 1974 175.56      
8 E 2194 1974 175.56      
9 E 1616 1454 6.19      
9 E 1616 1454 6.19      
10 E 988 889 1.75      
10 E 988 889 1.75      
11 E 956 860 156.65      
11 E 956 860 156.65      
12 E 535 482 25.82      
12 E 535 482 25.82      

Unscaled Zero Point Vibrational Energy (zpe) 13873.2 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 12484.5 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/LANL2DZ
ABC
1.79752 0.28343 0.28343

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

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 -1.575
H3 0.000 1.439 0.931
H4 -1.246 -0.720 0.931
H5 1.246 -0.720 0.931
H6 0.000 -1.015 -1.957
H7 -0.879 0.507 -1.957
H8 0.879 0.507 -1.957

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96701.53701.53701.53702.55812.55812.5581
C21.96702.89012.89012.89011.08421.08421.0842
H31.53702.89012.49302.49303.78953.15873.1587
H41.53702.89012.49302.49303.15873.15873.7895
H51.53702.89012.49302.49303.15873.78953.1587
H62.55811.08423.78953.15873.15871.75801.7580
H72.55811.08423.15873.15873.78951.75801.7580
H82.55811.08423.15873.78953.15871.75801.7580

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 110.579 Ge1 C2 H7 110.579
Ge1 C2 H8 110.579 C2 Ge1 H3 110.538
C2 Ge1 H4 110.538 C2 Ge1 H5 110.538
H3 Ge1 H4 108.384 H3 Ge1 H5 108.384
H4 Ge1 H5 108.384 H6 C2 H7 108.341
H6 C2 H8 108.341 H7 C2 H8 108.341
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.750      
2 C -0.900      
3 H -0.164      
4 H -0.164      
5 H -0.164      
6 H 0.214      
7 H 0.214      
8 H 0.214      


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 -0.610 0.610
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.304 0.000 0.000
y 0.000 -23.304 0.000
z 0.000 0.000 -23.226
Traceless
 xyz
x -0.039 0.000 0.000
y 0.000 -0.039 0.000
z 0.000 0.000 0.078
Polar
3z2-r20.155
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 4.788 0.000 0.000
y 0.000 4.788 0.000
z 0.000 0.000 5.629


<r2> (average value of r2) Å2
<r2> 53.433
(<r2>)1/2 7.310