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: HSEh1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-2116.341581
Energy at 298.15K 
HF Energy-2116.341581
Nuclear repulsion energy121.064393
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 HSEh1PBE/6-31+G**
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-31+G**
ABC
1.79136 0.29417 0.29417

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.383
C2 0.000 0.000 -1.542
H3 0.000 1.436 0.924
H4 -1.244 -0.718 0.924
H5 1.244 -0.718 0.924
H6 0.000 -1.025 -1.922
H7 -0.888 0.512 -1.922
H8 0.888 0.512 -1.922

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.92461.53471.53471.53472.52182.52182.5218
C21.92462.85362.85362.85361.09281.09281.0928
H31.53472.85362.48732.48733.76203.12053.1205
H41.53472.85362.48732.48733.12053.12053.7620
H51.53472.85362.48732.48733.12053.76203.1205
H62.52181.09283.76203.12053.12051.77501.7750
H72.52181.09283.12053.12053.76201.77501.7750
H82.52181.09283.12053.76203.12051.77501.7750

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 110.324 Ge1 C2 H7 110.324
Ge1 C2 H8 110.324 C2 Ge1 H3 110.655
C2 Ge1 H4 110.655 C2 Ge1 H5 110.655
H3 Ge1 H4 108.262 H3 Ge1 H5 108.262
H4 Ge1 H5 108.262 H6 C2 H7 108.605
H6 C2 H8 108.605 H7 C2 H8 108.605
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.103      
2 C -0.663      
3 H 0.003      
4 H 0.003      
5 H 0.003      
6 H 0.183      
7 H 0.183      
8 H 0.183      


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 -0.819 0.819
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.246 0.000 0.000
y 0.000 -27.246 0.000
z 0.000 0.000 -27.358
Traceless
 xyz
x 0.056 0.000 0.000
y 0.000 0.056 0.000
z 0.000 0.000 -0.112
Polar
3z2-r2-0.224
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 5.760 0.000 0.000
y 0.000 5.760 0.000
z 0.000 0.000 6.854


<r2> (average value of r2) Å2
<r2> 58.966
(<r2>)1/2 7.679