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: M06-2X/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-2094.289121
Energy at 298.15K-2094.295731
HF Energy-2094.289121
Nuclear repulsion energy126.086665
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 M06-2X/STO-3G
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 3395 3395 0.22      
2 A1 2721 2721 0.16      
3 A1 1542 1542 0.39      
4 A1 1071 1071 116.73      
5 A1 633 633 5.27      
6 A2 239 239 0.00      
7 E 3556 3556 0.04      
7 E 3556 3556 0.04      
8 E 2589 2589 0.01      
8 E 2589 2589 0.01      
9 E 1720 1720 2.31      
9 E 1720 1720 2.27      
10 E 1115 1115 3.17      
10 E 1115 1115 3.16      
11 E 1013 1013 61.31      
11 E 1013 1013 61.24      
12 E 712 712 6.99      
12 E 712 712 7.02      

Unscaled Zero Point Vibrational Energy (zpe) 15506.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15506.1 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 M06-2X/STO-3G
ABC
2.01149 0.30996 0.30996

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.380
C2 0.000 0.000 -1.498
H3 0.000 1.320 0.845
H4 -1.143 -0.660 0.845
H5 1.143 -0.660 0.845
H6 0.000 -1.014 -1.903
H7 -0.878 0.507 -1.903
H8 0.878 0.507 -1.903

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.87831.39971.39971.39972.49782.49782.4978
C21.87832.68962.68962.68961.09191.09191.0919
H31.39972.68962.28672.28673.60542.99702.9970
H41.39972.68962.28672.28672.99702.99703.6054
H51.39972.68962.28672.28672.99703.60542.9970
H62.49781.09193.60542.99702.99701.75691.7569
H72.49781.09192.99702.99703.60541.75691.7569
H82.49781.09192.99703.60542.99701.75691.7569

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 111.729 Ge1 C2 H7 111.729
Ge1 C2 H8 111.729 C2 Ge1 H3 109.402
C2 Ge1 H4 109.402 C2 Ge1 H5 109.402
H3 Ge1 H4 109.540 H3 Ge1 H5 109.540
H4 Ge1 H5 109.540 H6 C2 H7 107.122
H6 C2 H8 107.122 H7 C2 H8 107.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.457      
2 C -0.368      
3 H -0.100      
4 H -0.100      
5 H -0.100      
6 H 0.070      
7 H 0.070      
8 H 0.070      


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 -0.102 0.102
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.022 0.000 0.000
y 0.000 -25.022 0.000
z 0.000 0.000 -25.202
Traceless
 xyz
x 0.090 0.000 0.000
y 0.000 0.090 0.000
z 0.000 0.000 -0.180
Polar
3z2-r2-0.360
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 2.079 0.000 0.000
y 0.000 2.081 -0.002
z 0.000 -0.002 2.505


<r2> (average value of r2) Å2
<r2> 55.073
(<r2>)1/2 7.421