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All results from a given calculation for Al(CH3)3 (trimethyl aluminum)

using model chemistry: MP2/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-361.316370
Energy at 298.15K 
HF Energy-360.782660
Nuclear repulsion energy149.446377
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 MP2/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP2/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 1.982 0.000
C3 -1.717 -0.991 0.000
C4 1.717 -0.991 0.000
H5 -1.011 2.423 0.000
H6 -1.593 -2.087 0.000
H7 2.604 -0.336 0.000
H8 0.537 2.379 0.882
H9 0.537 2.379 -0.882
H10 -2.328 -0.725 0.882
H11 -2.328 -0.725 -0.882
H12 1.792 -1.654 0.882
H13 1.792 -1.654 -0.882

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.98251.98251.98252.62532.62532.62532.59292.59292.59292.59292.59292.5929
C21.98253.43383.43381.10244.36993.48661.10571.10573.67783.67784.14874.1487
C31.98253.43383.43383.48661.10244.36994.14874.14871.10571.10573.67783.6778
C41.98253.43383.43384.36993.48661.10243.67783.67784.14874.14871.10571.1057
H52.62531.10243.48664.36994.54724.54721.78141.78143.52443.52445.02515.0251
H62.62534.36991.10243.48664.54724.54725.02515.02511.78141.78143.52443.5244
H72.62533.48664.36991.10244.54724.54723.52443.52445.02515.02511.78141.7814
H82.59291.10574.14873.67781.78145.02513.52441.76394.22334.57684.22334.5768
H92.59291.10574.14873.67781.78145.02513.52441.76394.57684.22334.57684.2233
H102.59293.67781.10574.14873.52441.78145.02514.22334.57681.76394.22334.5768
H112.59293.67781.10574.14873.52441.78145.02514.57684.22331.76394.57684.2233
H122.59294.14873.67781.10575.02513.52441.78144.22334.57684.22334.57681.7639
H132.59294.14873.67781.10575.02513.52441.78144.57684.22334.57684.22331.7639

picture of trimethyl aluminum state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Al1 C2 H5 113.555 Al1 C2 H8 110.988
Al1 C2 H9 110.988 Al1 C3 H6 113.556
Al1 C3 H10 110.988 Al1 C3 H11 110.988
Al1 C4 H7 113.556 Al1 C4 H12 110.988
Al1 C4 H13 110.988 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.559 H5 C2 H9 107.559
H6 C3 H10 107.559 H6 C3 H11 107.559
H7 C4 H12 107.559 H7 C4 H13 107.559
H8 C2 H9 105.810 H10 C3 H11 105.810
H12 C4 H13 105.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability