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

using model chemistry: B3LYP/6-311G*

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/6-311G*
 hartrees
Energy at 0K-2118.729464
Energy at 298.15K-2118.735715
HF Energy-2118.729464
Nuclear repulsion energy119.338692
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/6-311G*
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 3044 2941 12.40      
2 A1 2113 2041 71.65      
3 A1 1309 1264 2.60      
4 A1 847 818 159.21      
5 A1 589 569 17.26      
6 A2 165 159 0.00      
7 E 3122 3017 13.01      
7 E 3122 3017 13.01      
8 E 2116 2045 153.45      
8 E 2116 2045 153.45      
9 E 1492 1441 4.03      
9 E 1492 1441 4.03      
10 E 908 878 2.60      
10 E 908 878 2.60      
11 E 862 833 83.43      
11 E 862 833 83.42      
12 E 499 482 15.92      
12 E 499 482 15.93      

Unscaled Zero Point Vibrational Energy (zpe) 13030.8 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 12591.7 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/6-311G*
ABC
1.78102 0.28279 0.28279

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

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 -1.576
H3 0.000 1.444 0.934
H4 -1.251 -0.722 0.934
H5 1.251 -0.722 0.934
H6 0.000 -1.022 -1.960
H7 -0.885 0.511 -1.960
H8 0.885 0.511 -1.960

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96781.54291.54291.54292.56412.56412.5641
C21.96782.89592.89592.89591.09151.09151.0915
H31.54292.89592.50192.50193.80233.16693.1669
H41.54292.89592.50192.50193.16693.16693.8023
H51.54292.89592.50192.50193.16693.80233.1669
H62.56411.09153.80233.16693.16691.76981.7698
H72.56411.09153.16693.16693.80231.76981.7698
H82.56411.09153.16693.80233.16691.76981.7698

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 110.596 Ge1 C2 H7 110.596
Ge1 C2 H8 110.596 C2 Ge1 H3 110.573
C2 Ge1 H4 110.573 C2 Ge1 H5 110.573
H3 Ge1 H4 108.347 H3 Ge1 H5 108.347
H4 Ge1 H5 108.347 H6 C2 H7 108.323
H6 C2 H8 108.323 H7 C2 H8 108.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.353      
2 C -0.920      
3 H -0.040      
4 H -0.040      
5 H -0.040      
6 H 0.229      
7 H 0.229      
8 H 0.229      


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 -0.754 0.754
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.541 0.000 0.000
y 0.000 -27.541 0.000
z 0.000 0.000 -27.573
Traceless
 xyz
x 0.016 0.000 0.000
y 0.000 0.016 0.000
z 0.000 0.000 -0.033
Polar
3z2-r2-0.066
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 5.878 0.000 0.000
y 0.000 5.878 0.000
z 0.000 0.000 6.798


<r2> (average value of r2) Å2
<r2> 60.555
(<r2>)1/2 7.782