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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-361.031057
Energy at 298.15K-361.038797
HF Energy-360.722568
Nuclear repulsion energy148.640192
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/SDD
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' 3105 2997 0.00      
2 A' 2992 2888 0.00      
3 A' 1497 1445 0.00      
4 A' 1340 1294 0.00      
5 A' 680 656 0.00      
6 A' 515 497 0.00      
7 A" 3079 2972 67.89      
8 A" 1489 1437 14.72      
9 A" 813 785 128.08      
10 A" 186 179 11.66      
11 A" 57 55 0.01      
12 E' 3106 2998 41.39      
12 E' 3106 2998 41.39      
13 E' 2991 2888 28.93      
13 E' 2991 2888 28.93      
14 E' 1495 1443 3.79      
14 E' 1495 1443 3.79      
15 E' 1334 1287 62.36      
15 E' 1334 1287 62.36      
16 E' 841 812 167.05      
16 E' 841 812 167.05      
17 E' 658 635 25.48      
17 E' 658 635 25.48      
18 E' 170 164 5.97      
18 E' 170 164 5.97      
19 E" 3079 2972 0.00      
19 E" 3079 2972 0.00      
20 E" 1488 1436 0.00      
20 E" 1488 1436 0.00      
21 E" 649 626 0.00      
21 E" 649 626 0.00      
22 E" 37 36 0.00      
22 E" 37 36 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 23723.1 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 22899.9 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/SDD
ABC
0.16048 0.16048 0.08405

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 1.994 0.000
C3 -1.727 -0.997 0.000
C4 1.727 -0.997 0.000
H5 -1.023 2.416 0.000
H6 -1.581 -2.094 0.000
H7 2.604 -0.322 0.000
H8 0.528 2.401 0.887
H9 0.528 2.401 -0.887
H10 -2.344 -0.743 0.887
H11 -2.344 -0.743 -0.887
H12 1.816 -1.658 0.887
H13 1.816 -1.658 -0.887

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.99441.99441.99442.62412.62412.62412.61402.61402.61402.61402.61402.6140
C21.99443.45443.45441.10684.38373.48541.10991.10993.71153.71154.17424.1742
C31.99443.45443.45443.48541.10684.38374.17424.17421.10991.10993.71153.7115
C41.99443.45443.45444.38373.48541.10683.71153.71154.17424.17421.10991.1099
H52.62411.10683.48544.38374.54504.54501.78721.78723.53773.53775.04455.0445
H62.62414.38371.10683.48544.54504.54505.04455.04451.78721.78723.53773.5377
H72.62413.48544.38371.10684.54504.54503.53773.53775.04455.04451.78721.7872
H82.61401.10994.17423.71151.78725.04453.53771.77484.25864.61364.25864.6136
H92.61401.10994.17423.71151.78725.04453.53771.77484.61364.25864.61364.2586
H102.61403.71151.10994.17423.53771.78725.04454.25864.61361.77484.25864.6136
H112.61403.71151.10994.17423.53771.78725.04454.61364.25861.77484.61364.2586
H122.61404.17423.71151.10995.04453.53771.78724.25864.61364.25864.61361.7748
H132.61404.17423.71151.10995.04453.53771.78724.61364.25864.61364.25861.7748

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 112.412 Al1 C2 H8 111.508
Al1 C2 H9 111.508 Al1 C3 H6 112.412
Al1 C3 H10 111.508 Al1 C3 H11 111.508
Al1 C4 H7 112.412 Al1 C4 H12 111.508
Al1 C4 H13 111.508 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.462 H5 C2 H9 107.462
H6 C3 H10 107.462 H6 C3 H11 107.462
H7 C4 H12 107.462 H7 C4 H13 107.462
H8 C2 H9 106.165 H10 C3 H11 106.165
H12 C4 H13 106.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability