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

using model chemistry: B3LYP/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 B3LYP/6-31G
 hartrees
Energy at 0K-2116.547816
Energy at 298.15K-2116.554102
HF Energy-2116.547816
Nuclear repulsion energy119.748134
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 B3LYP/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 3072 2955 11.52      
2 A1 2153 2071 79.99      
3 A1 1345 1294 10.46      
4 A1 837 805 172.91      
5 A1 603 580 12.47      
6 A2 195 187 0.00      
7 E 3176 3055 10.89      
7 E 3176 3055 10.89      
8 E 2152 2070 188.00      
8 E 2152 2070 188.00      
9 E 1527 1469 4.78      
9 E 1527 1469 4.78      
10 E 923 888 0.80      
10 E 923 888 0.80      
11 E 876 842 101.88      
11 E 876 842 101.88      
12 E 479 461 15.90      
12 E 479 461 15.90      

Unscaled Zero Point Vibrational Energy (zpe) 13234.9 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 12732.0 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 B3LYP/6-31G
ABC
1.76564 0.28620 0.28620

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.389
C2 0.000 0.000 -1.569
H3 0.000 1.448 0.924
H4 -1.254 -0.724 0.924
H5 1.254 -0.724 0.924
H6 0.000 -1.030 -1.935
H7 -0.892 0.515 -1.935
H8 0.892 0.515 -1.935

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95841.54391.54391.54392.54182.54182.5418
C21.95842.88322.88322.88321.09251.09251.0925
H31.54392.88322.50882.50883.78303.13653.1365
H41.54392.88322.50882.50883.13653.13653.7830
H51.54392.88322.50882.50883.13653.78303.1365
H62.54181.09253.78303.13653.13651.78321.7832
H72.54181.09253.13653.13653.78301.78321.7832
H82.54181.09253.13653.78303.13651.78321.7832

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 109.548 Ge1 C2 H7 109.548
Ge1 C2 H8 109.548 C2 Ge1 H3 110.258
C2 Ge1 H4 110.258 C2 Ge1 H5 110.258
H3 Ge1 H4 108.674 H3 Ge1 H5 108.674
H4 Ge1 H5 108.674 H6 C2 H7 109.394
H6 C2 H8 109.394 H7 C2 H8 109.394
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.544      
2 C -0.707      
3 H -0.112      
4 H -0.112      
5 H -0.112      
6 H 0.166      
7 H 0.166      
8 H 0.166      


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 -0.752 0.752
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.595 0.000 0.000
y 0.000 -27.595 0.000
z 0.000 0.000 -27.374
Traceless
 xyz
x -0.110 0.000 0.000
y 0.000 -0.110 0.000
z 0.000 0.000 0.220
Polar
3z2-r20.441
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 5.046 0.000 0.000
y 0.000 5.046 0.000
z 0.000 0.000 5.733


<r2> (average value of r2) Å2
<r2> 60.074
(<r2>)1/2 7.751