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

using model chemistry: HF/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-2116.690096
Energy at 298.15K-2116.696517
HF Energy-2116.690096
Nuclear repulsion energy119.504532
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/aug-cc-pVDZ
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 3169 2886 16.41      
2 A1 2219 2020 84.51      
3 A1 1377 1254 3.20      
4 A1 919 837 211.22      
5 A1 617 562 19.51      
6 A2 179 163 0.00      
7 E 3254 2963 17.71      
7 E 3254 2963 17.71      
8 E 2195 1999 198.83      
8 E 2195 1999 198.83      
9 E 1554 1415 1.76      
9 E 1554 1415 1.76      
10 E 965 879 20.05      
10 E 965 879 20.05      
11 E 910 828 88.38      
11 E 910 828 88.38      
12 E 522 475 20.25      
12 E 522 475 20.25      

Unscaled Zero Point Vibrational Energy (zpe) 13639.7 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 12420.3 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/aug-cc-pVDZ
ABC
1.78359 0.28359 0.28359

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.391
C2 0.000 0.000 -1.574
H3 0.000 1.443 0.930
H4 -1.250 -0.722 0.930
H5 1.250 -0.722 0.930
H6 0.000 -1.021 -1.956
H7 -0.885 0.511 -1.956
H8 0.885 0.511 -1.956

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96551.54021.54021.54022.56012.56012.5601
C21.96552.88982.88982.88981.09061.09061.0906
H31.54022.88982.49962.49963.79493.15893.1589
H41.54022.88982.49962.49963.15893.15893.7949
H51.54022.88982.49962.49963.15893.79493.1589
H62.56011.09063.79493.15893.15891.76921.7692
H72.56011.09063.15893.15893.79491.76921.7693
H82.56011.09063.15893.79493.15891.76921.7693

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 110.503 Ge1 C2 H7 110.503
Ge1 C2 H8 110.503 C2 Ge1 H3 110.450
C2 Ge1 H4 110.450 C2 Ge1 H5 110.450
H3 Ge1 H4 108.475 H3 Ge1 H5 108.475
H4 Ge1 H5 108.475 H6 C2 H7 108.420
H6 C2 H8 108.420 H7 C2 H8 108.421
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.806      
2 C 0.118      
3 H -0.112      
4 H -0.112      
5 H -0.112      
6 H -0.196      
7 H -0.196      
8 H -0.196      


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 -0.688 0.688
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.780 0.000 0.000
y 0.000 -27.780 0.000
z 0.000 0.000 -27.808
Traceless
 xyz
x 0.014 0.000 0.000
y 0.000 0.014 0.000
z 0.000 0.000 -0.029
Polar
3z2-r2-0.057
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 6.268 0.000 0.000
y 0.000 6.268 0.000
z 0.000 0.000 7.397


<r2> (average value of r2) Å2
<r2> 60.576
(<r2>)1/2 7.783