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

using model chemistry: HF/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-2116.775708
Energy at 298.15K-2116.782143
HF Energy-2116.775708
Nuclear repulsion energy119.777868
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/cc-pVTZ
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 3163 2879 14.93      
2 A1 2222 2022 88.92      
3 A1 1396 1270 3.15      
4 A1 925 842 213.59      
5 A1 624 568 21.06      
6 A2 177 161 0.00      
7 E 3239 2948 16.80      
7 E 3239 2948 16.80      
8 E 2199 2001 207.42      
8 E 2199 2001 207.42      
9 E 1581 1439 1.79      
9 E 1581 1439 1.79      
10 E 968 881 19.11      
10 E 968 881 19.11      
11 E 915 833 93.51      
11 E 915 833 93.51      
12 E 528 480 20.90      
12 E 528 480 20.90      

Unscaled Zero Point Vibrational Energy (zpe) 13683.6 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 12453.4 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/cc-pVTZ
ABC
1.79469 0.28476 0.28476

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

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 -1.572
H3 0.000 1.441 0.928
H4 -1.248 -0.721 0.928
H5 1.248 -0.721 0.928
H6 0.000 -1.015 -1.950
H7 -0.879 0.507 -1.950
H8 0.879 0.507 -1.950

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96241.53831.53831.53832.55092.55092.5509
C21.96242.88572.88572.88571.08271.08271.0827
H31.53832.88572.49642.49643.78353.15093.1509
H41.53832.88572.49642.49643.15093.15093.7835
H51.53832.88572.49642.49643.15093.78353.1509
H62.55091.08273.78353.15093.15091.75731.7573
H72.55091.08273.15093.15093.78351.75731.7573
H82.55091.08273.15093.78353.15091.75731.7573

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 110.439 Ge1 C2 H7 110.439
Ge1 C2 H8 110.439 C2 Ge1 H3 110.457
C2 Ge1 H4 110.457 C2 Ge1 H5 110.457
H3 Ge1 H4 108.467 H3 Ge1 H5 108.467
H4 Ge1 H5 108.468 H6 C2 H7 108.486
H6 C2 H8 108.486 H7 C2 H8 108.486
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.467      
2 C -0.400      
3 H -0.120      
4 H -0.120      
5 H -0.120      
6 H 0.098      
7 H 0.098      
8 H 0.098      


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 -0.705 0.705
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.688 0.000 0.000
y 0.000 -27.688 0.000
z 0.000 0.000 -27.725
Traceless
 xyz
x 0.019 0.000 0.000
y 0.000 0.019 0.000
z 0.000 0.000 -0.038
Polar
3z2-r2-0.075
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 5.880 0.000 0.000
y 0.000 5.880 0.000
z 0.000 0.000 6.840


<r2> (average value of r2) Å2
<r2> 60.318
(<r2>)1/2 7.766