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: BLYP/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 BLYP/6-31+G**
 hartrees
Energy at 0K-2116.702455
Energy at 298.15K-2116.708650
HF Energy-2116.702455
Nuclear repulsion energy119.683397
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 BLYP/6-31+G**
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 2980 2965 15.16      
2 A1 2178 2166 78.47      
3 A1 1253 1246 2.55      
4 A1 826 821 131.39      
5 A1 593 590 16.16      
6 A2 168 167 0.00      
7 E 3064 3047 11.42      
7 E 3064 3047 11.41      
8 E 2191 2180 156.28      
8 E 2191 2180 156.28      
9 E 1442 1434 3.54      
9 E 1442 1434 3.54      
10 E 889 884 3.38      
10 E 889 884 3.38      
11 E 830 825 61.85      
11 E 830 825 61.84      
12 E 486 483 11.91      
12 E 486 483 11.92      

Unscaled Zero Point Vibrational Energy (zpe) 12898.6 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 12830.2 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 BLYP/6-31+G**
ABC
1.76523 0.28635 0.28635

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.388
C2 0.000 0.000 -1.565
H3 0.000 1.447 0.934
H4 -1.253 -0.723 0.934
H5 1.253 -0.723 0.934
H6 0.000 -1.032 -1.946
H7 -0.894 0.516 -1.946
H8 0.894 0.516 -1.946

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95291.54641.54641.54642.55242.55242.5524
C21.95292.88722.88722.88721.10021.10021.1002
H31.54642.88722.50622.50623.80003.15603.1560
H41.54642.88722.50622.50623.15603.15603.8000
H51.54642.88722.50622.50623.15603.80003.1560
H62.55241.10023.80003.15603.15601.78731.7873
H72.55241.10023.15603.15603.80001.78731.7873
H82.55241.10023.15603.80003.15601.78731.7873

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 110.296 Ge1 C2 H7 110.296
Ge1 C2 H8 110.296 C2 Ge1 H3 110.661
C2 Ge1 H4 110.661 C2 Ge1 H5 110.661
H3 Ge1 H4 108.256 H3 Ge1 H5 108.256
H4 Ge1 H5 108.256 H6 C2 H7 108.634
H6 C2 H8 108.634 H7 C2 H8 108.634
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.096      
2 C -0.573      
3 H -0.002      
4 H -0.002      
5 H -0.002      
6 H 0.161      
7 H 0.161      
8 H 0.161      


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 -0.802 0.802
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.639 0.000 0.000
y 0.000 -27.639 0.000
z 0.000 0.000 -27.777
Traceless
 xyz
x 0.069 0.000 0.000
y 0.000 0.069 0.000
z 0.000 0.000 -0.138
Polar
3z2-r2-0.277
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 6.002 0.000 0.000
y 0.000 6.002 0.000
z 0.000 0.000 7.375


<r2> (average value of r2) Å2
<r2> 60.259
(<r2>)1/2 7.763