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: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-2116.938460
Energy at 298.15K-2116.944671
HF Energy-2116.674946
Nuclear repulsion energy119.115495
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 CCD/6-311G*
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 3054 2917 10.23      
2 A1 2081 1988 62.82      
3 A1 1333 1273 4.81      
4 A1 825 788 149.63      
5 A1 608 581 19.73      
6 A2 156 149 0.00      
7 E 3144 3002 9.60      
7 E 3144 3002 9.60      
8 E 2076 1983 140.49      
8 E 2076 1983 140.49      
9 E 1503 1436 4.96      
9 E 1503 1436 4.96      
10 E 888 848 3.08      
10 E 888 848 3.08      
11 E 846 808 82.35      
11 E 846 808 82.35      
12 E 489 467 17.07      
12 E 489 467 17.07      

Unscaled Zero Point Vibrational Energy (zpe) 12975.4 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 12392.8 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 CCD/6-311G*
ABC
1.75911 0.28303 0.28303

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.391
C2 0.000 0.000 -1.574
H3 0.000 1.456 0.936
H4 -1.261 -0.728 0.936
H5 1.261 -0.728 0.936
H6 0.000 -1.024 -1.960
H7 -0.887 0.512 -1.960
H8 0.887 0.512 -1.960

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.96481.55501.55501.55502.56452.56452.5645
C21.96482.90182.90182.90181.09441.09441.0944
H31.55502.90182.52262.52263.81323.17283.1728
H41.55502.90182.52262.52263.17283.17283.8132
H51.55502.90182.52262.52263.17283.81323.1728
H62.56451.09443.81323.17283.17281.77351.7735
H72.56451.09443.17283.17283.81321.77351.7735
H82.56451.09443.17283.81323.17281.77351.7735

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 110.675 Ge1 C2 H7 110.675
Ge1 C2 H8 110.675 C2 Ge1 H3 110.517
C2 Ge1 H4 110.517 C2 Ge1 H5 110.517
H3 Ge1 H4 108.406 H3 Ge1 H5 108.406
H4 Ge1 H5 108.406 H6 C2 H7 108.241
H6 C2 H8 108.241 H7 C2 H8 108.241
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability