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: B97D3/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-2119.713857
Energy at 298.15K-2119.720045
HF Energy-2119.713857
Nuclear repulsion energy119.199060
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 B97D3/6-311+G(3df,2p)
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 2991 2952 12.77      
2 A1 2079 2052 73.76      
3 A1 1248 1232 1.07      
4 A1 829 818 146.55      
5 A1 573 566 17.66      
6 A2 159 157 0.00      
7 E 3077 3037 11.16      
7 E 3077 3037 11.16      
8 E 2088 2061 156.47      
8 E 2088 2061 156.48      
9 E 1442 1423 1.99      
9 E 1442 1423 1.99      
10 E 884 873 4.10      
10 E 884 873 4.10      
11 E 835 824 67.63      
11 E 835 824 67.62      
12 E 489 483 13.68      
12 E 489 483 13.68      

Unscaled Zero Point Vibrational Energy (zpe) 12753.1 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 12587.3 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 B97D3/6-311+G(3df,2p)
ABC
1.77099 0.28218 0.28218

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

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 -1.580
H3 0.000 1.448 0.929
H4 -1.254 -0.724 0.929
H5 1.254 -0.724 0.929
H6 0.000 -1.026 -1.956
H7 -0.889 0.513 -1.956
H8 0.889 0.513 -1.956

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.97211.54381.54381.54382.56292.56292.5629
C21.97212.89652.89652.89651.09301.09301.0930
H31.54382.89652.50712.50713.80053.16043.1604
H41.54382.89652.50712.50713.16043.16043.8005
H51.54382.89652.50712.50713.16043.80053.1604
H62.56291.09303.80053.16043.16041.77741.7774
H72.56291.09303.16043.16043.80051.77741.7774
H82.56291.09303.16043.80053.16041.77741.7774

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 110.383 Ge1 C2 H7 110.383
Ge1 C2 H8 110.383 C2 Ge1 H3 110.539
C2 Ge1 H4 110.539 C2 Ge1 H5 110.539
H3 Ge1 H4 108.383 H3 Ge1 H5 108.383
H4 Ge1 H5 108.383 H6 C2 H7 108.544
H6 C2 H8 108.544 H7 C2 H8 108.544
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.276      
2 C -0.491      
3 H -0.057      
4 H -0.057      
5 H -0.057      
6 H 0.128      
7 H 0.128      
8 H 0.128      


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 -0.729 0.729
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.334 0.000 0.000
y 0.000 -27.334 0.000
z 0.000 0.000 -27.331
Traceless
 xyz
x -0.002 0.000 0.000
y 0.000 -0.002 0.000
z 0.000 0.000 0.003
Polar
3z2-r20.006
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 6.707 0.000 0.000
y 0.000 6.708 0.000
z 0.000 0.000 8.197


<r2> (average value of r2) Å2
<r2> 60.486
(<r2>)1/2 7.777