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: B3PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B3PW91/6-31G
 hartrees
Energy at 0K-2116.505070
Energy at 298.15K-2116.511370
HF Energy-2116.505070
Nuclear repulsion energy120.152046
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 B3PW91/6-31G
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 3082 2951 9.91      
2 A1 2167 2075 81.47      
3 A1 1345 1288 15.71      
4 A1 835 799 164.14      
5 A1 616 590 13.92      
6 A2 195 187 0.00      
7 E 3194 3059 8.63      
7 E 3194 3059 8.63      
8 E 2167 2075 189.77      
8 E 2167 2075 189.77      
9 E 1524 1459 6.21      
9 E 1524 1459 6.21      
10 E 925 886 1.36      
10 E 925 886 1.36      
11 E 876 839 101.43      
11 E 876 839 101.43      
12 E 482 461 15.25      
12 E 482 461 15.25      

Unscaled Zero Point Vibrational Energy (zpe) 13286.7 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 12724.7 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 B3PW91/6-31G
ABC
1.76942 0.28876 0.28876

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.387
C2 0.000 0.000 -1.561
H3 0.000 1.446 0.921
H4 -1.252 -0.723 0.921
H5 1.252 -0.723 0.921
H6 0.000 -1.029 -1.927
H7 -0.891 0.515 -1.927
H8 0.891 0.515 -1.927

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.94851.54151.54151.54152.53292.53292.5329
C21.94852.87272.87272.87271.09241.09241.0924
H31.54152.87272.50492.50493.77353.12623.1262
H41.54152.87272.50492.50493.12623.12623.7735
H51.54152.87272.50492.50493.12623.77353.1262
H62.53291.09243.77353.12623.12621.78291.7829
H72.53291.09243.12623.12623.77351.78291.7829
H82.53291.09243.12623.77353.12621.78291.7829

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 109.563 Ge1 C2 H7 109.563
Ge1 C2 H8 109.563 C2 Ge1 H3 110.255
C2 Ge1 H4 110.255 C2 Ge1 H5 110.255
H3 Ge1 H4 108.676 H3 Ge1 H5 108.676
H4 Ge1 H5 108.676 H6 C2 H7 109.379
H6 C2 H8 109.379 H7 C2 H8 109.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.549      
2 C -0.795      
3 H -0.109      
4 H -0.109      
5 H -0.109      
6 H 0.191      
7 H 0.191      
8 H 0.191      


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 -0.768 0.768
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.432 0.000 0.000
y 0.000 -27.432 0.000
z 0.000 0.000 -27.204
Traceless
 xyz
x -0.114 0.000 0.000
y 0.000 -0.114 0.000
z 0.000 0.000 0.228
Polar
3z2-r20.457
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 5.057 0.000 0.000
y 0.000 5.057 0.000
z 0.000 0.000 5.686


<r2> (average value of r2) Å2
<r2> 59.647
(<r2>)1/2 7.723