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All results from a given calculation for GeH3CH3 (methyl germane)

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-2114.839556
Energy at 298.15K-2114.845825
HF Energy-2114.591026
Nuclear repulsion energy119.379052
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/6-31G*
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 3090 2925 6.98      
2 A1 2024 1916 57.13      
3 A1 1356 1283 2.22      
4 A1 830 786 128.93      
5 A1 632 598 16.41      
6 A2 177 168 0.00      
7 E 3182 3011 7.54      
7 E 3182 3011 7.54      
8 E 2039 1930 125.27      
8 E 2039 1930 125.27      
9 E 1527 1446 2.53      
9 E 1527 1446 2.53      
10 E 912 864 8.49      
10 E 912 864 8.49      
11 E 865 819 70.61      
11 E 865 819 70.61      
12 E 491 465 15.30      
12 E 491 465 15.30      

Unscaled Zero Point Vibrational Energy (zpe) 13070.5 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 12371.2 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 CCD/6-31G*
ABC
1.75111 0.28580 0.28580

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

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 -1.567
H3 0.000 1.461 0.942
H4 -1.265 -0.730 0.942
H5 1.265 -0.730 0.942
H6 0.000 -1.026 -1.951
H7 -0.888 0.513 -1.951
H8 0.888 0.513 -1.951

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.95511.56191.56191.56192.55402.55402.5540
C21.95512.90272.90272.90271.09521.09521.0952
H31.56192.90272.52982.52983.81403.17053.1705
H41.56192.90272.52982.52983.17053.17053.8140
H51.56192.90272.52982.52983.17053.81403.1705
H62.55401.09523.81403.17053.17051.77661.7766
H72.55401.09523.17053.17053.81401.77661.7766
H82.55401.09523.17053.81403.17051.77661.7766

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 110.515 Ge1 C2 H7 110.515
Ge1 C2 H8 110.515 C2 Ge1 H3 110.747
C2 Ge1 H4 110.747 C2 Ge1 H5 110.747
H3 Ge1 H4 108.166 H3 Ge1 H5 108.166
H4 Ge1 H5 108.166 H6 C2 H7 108.408
H6 C2 H8 108.408 H7 C2 H8 108.407
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability