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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-359.118155
Energy at 298.15K-359.125921
HF Energy-358.809631
Nuclear repulsion energy148.204727
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 MP2/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3140 2997 0.00      
2 A' 3050 2911 0.00      
3 A' 1551 1480 0.00      
4 A' 1368 1306 0.00      
5 A' 677 646 0.00      
6 A' 516 492 0.00      
7 A" 3115 2973 48.63      
8 A" 1555 1485 7.29      
9 A" 828 790 143.42      
10 A" 192 183 10.35      
11 A" 49 47 0.02      
12 E' 3140 2997 27.36      
12 E' 3140 2997 27.36      
13 E' 3049 2911 8.37      
13 E' 3049 2911 8.37      
14 E' 1551 1480 1.20      
14 E' 1551 1480 1.20      
15 E' 1361 1299 40.06      
15 E' 1361 1299 40.06      
16 E' 844 806 168.30      
16 E' 844 806 168.30      
17 E' 664 634 18.18      
17 E' 664 634 18.18      
18 E' 169 162 4.63      
18 E' 169 162 4.63      
19 E" 3115 2973 0.00      
19 E" 3115 2973 0.00      
20 E" 1553 1482 0.00      
20 E" 1553 1482 0.00      
21 E" 662 632 0.00      
21 E" 662 632 0.00      
22 E" 28 27 0.00      
22 E" 28 27 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 24156.6 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 23057.4 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 MP2/3-21G
ABC
0.15875 0.15875 0.08305

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 2.010 0.000
C3 -1.741 -1.005 0.000
C4 1.741 -1.005 0.000
H5 -1.016 2.424 0.000
H6 -1.592 -2.092 0.000
H7 2.607 -0.333 0.000
H8 0.526 2.405 0.882
H9 0.526 2.405 -0.882
H10 -2.345 -0.747 0.882
H11 -2.345 -0.747 -0.882
H12 1.820 -1.657 0.882
H13 1.820 -1.657 -0.882

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al12.01002.01002.01002.62862.62862.62862.61452.61452.61452.61452.61452.6145
C22.01003.48153.48151.09694.39983.50531.09971.09973.72553.72554.18794.1879
C32.01003.48153.48153.50531.09694.39984.18794.18791.09971.09973.72553.7255
C42.01003.48153.48154.39983.50531.09693.72553.72554.18794.18791.09971.0997
H52.62861.09693.50534.39984.55284.55281.77571.77573.55023.55025.04755.0475
H62.62864.39981.09693.50534.55284.55285.04755.04751.77571.77573.55023.5502
H72.62863.50534.39981.09694.55284.55283.55023.55025.04755.04751.77571.7757
H82.61451.09974.18793.72551.77575.04753.55021.76344.26314.61344.26314.6134
H92.61451.09974.18793.72551.77575.04753.55021.76344.61344.26314.61344.2631
H102.61453.72551.09974.18793.55021.77575.04754.26314.61341.76344.26314.6134
H112.61453.72551.09974.18793.55021.77575.04754.61344.26311.76344.61344.2631
H122.61454.18793.72551.09975.04753.55021.77574.26314.61344.26314.61341.7634
H132.61454.18793.72551.09975.04753.55021.77574.61344.26314.61344.26311.7634

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 112.197 Al1 C2 H8 111.022
Al1 C2 H9 111.022 Al1 C3 H6 112.197
Al1 C3 H10 111.022 Al1 C3 H11 111.022
Al1 C4 H7 112.197 Al1 C4 H12 111.022
Al1 C4 H13 111.022 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.879 H5 C2 H9 107.879
H6 C3 H10 107.879 H6 C3 H11 107.879
H7 C4 H12 107.879 H7 C4 H13 107.879
H8 C2 H9 106.603 H10 C3 H11 106.603
H12 C4 H13 106.603
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability