return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/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 HF/6-311G*
 hartrees
Energy at 0K-2116.675387
Energy at 298.15K-2116.681809
HF Energy-2116.675387
Nuclear repulsion energy119.720859
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/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 3181 2877 20.88      
2 A1 2207 1996 87.91      
3 A1 1423 1287 3.60      
4 A1 924 835 230.76      
5 A1 624 564 19.35      
6 A2 172 155 0.00      
7 E 3255 2944 22.09      
7 E 3255 2944 22.09      
8 E 2185 1976 201.04      
8 E 2185 1976 201.04      
9 E 1602 1449 3.02      
9 E 1602 1449 3.02      
10 E 973 880 15.38      
10 E 973 880 15.38      
11 E 924 836 105.83      
11 E 924 836 105.83      
12 E 530 479 24.47      
12 E 530 479 24.47      

Unscaled Zero Point Vibrational Energy (zpe) 13734.5 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 12421.5 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/6-311G*
ABC
1.79399 0.28460 0.28460

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

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 -1.571
H3 0.000 1.442 0.931
H4 -1.249 -0.721 0.931
H5 1.249 -0.721 0.931
H6 0.000 -1.014 -1.954
H7 -0.878 0.507 -1.954
H8 0.878 0.507 -1.954

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96151.54001.54001.54002.55482.55482.5548
C21.96152.88752.88752.88751.08401.08401.0840
H31.54002.88752.49802.49803.78893.15743.1574
H41.54002.88752.49802.49803.15743.15743.7889
H51.54002.88752.49802.49803.15743.78893.1574
H62.55481.08403.78893.15743.15741.75611.7561
H72.55481.08403.15743.15743.78891.75611.7561
H82.55481.08403.15743.78893.15741.75611.7561

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 110.722 Ge1 C2 H7 110.722
Ge1 C2 H8 110.722 C2 Ge1 H3 110.529
C2 Ge1 H4 110.529 C2 Ge1 H5 110.529
H3 Ge1 H4 108.393 H3 Ge1 H5 108.393
H4 Ge1 H5 108.393 H6 C2 H7 108.192
H6 C2 H8 108.192 H7 C2 H8 108.192
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.447      
2 C -0.959      
3 H -0.064      
4 H -0.064      
5 H -0.064      
6 H 0.234      
7 H 0.234      
8 H 0.234      


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 -0.719 0.719
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.796 0.000 0.000
y 0.000 -27.796 0.000
z 0.000 0.000 -27.943
Traceless
 xyz
x 0.073 0.000 0.000
y 0.000 0.073 0.000
z 0.000 0.000 -0.147
Polar
3z2-r2-0.294
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 5.534 0.000 0.000
y 0.000 5.534 0.000
z 0.000 0.000 6.213


<r2> (average value of r2) Å2
<r2> 60.461
(<r2>)1/2 7.776