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

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-361.187156
Energy at 298.15K-361.194741
HF Energy-360.754590
Nuclear repulsion energy150.503456
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 CID/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 A' 3210 2965 0.00      
2 A' 3119 2881 0.00      
3 A' 1543 1425 0.00      
4 A' 1351 1248 0.00      
5 A' 632 584 0.00      
6 A' 530 490 0.00      
7 A" 3185 2942 56.44      
8 A" 1546 1428 6.36      
9 A" 778 719 128.29      
10 A" 192 177 9.51      
11 A" 39 36 0.01      
12 E' 3210 2965 31.01      
12 E' 3210 2965 31.01      
13 E' 3116 2878 10.74      
13 E' 3116 2878 10.74      
14 E' 1542 1424 1.06      
14 E' 1542 1424 1.06      
15 E' 1347 1244 43.86      
15 E' 1347 1244 43.86      
16 E' 813 751 170.66      
16 E' 813 751 170.66      
17 E' 667 616 14.77      
17 E' 667 616 14.77      
18 E' 173 160 4.30      
18 E' 173 160 4.30      
19 E" 3184 2941 0.00      
19 E" 3184 2941 0.00      
20 E" 1545 1427 0.00      
20 E" 1545 1427 0.00      
21 E" 603 557 0.00      
21 E" 603 557 0.00      
22 E" 22 20 0.00      
22 E" 22 20 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 24284.5 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 22431.6 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 CID/6-31G*
ABC
0.16442 0.16442 0.08608

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 1.970 0.000
C3 -1.706 -0.985 0.000
C4 1.706 -0.985 0.000
H5 -1.002 2.403 0.000
H6 -1.580 -2.069 0.000
H7 2.582 -0.334 0.000
H8 0.526 2.368 0.873
H9 0.526 2.368 -0.873
H10 -2.314 -0.729 0.873
H11 -2.314 -0.729 -0.873
H12 1.788 -1.640 0.873
H13 1.788 -1.640 -0.873

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.97041.97041.97042.60342.60342.60342.57822.57822.57822.57822.57822.5782
C21.97043.41283.41281.09144.33753.46041.09411.09413.66063.66064.12194.1219
C31.97043.41283.41283.46041.09144.33754.12194.12191.09411.09413.66063.6606
C41.97043.41283.41284.33753.46041.09143.66063.66064.12194.12191.09411.0941
H52.60341.09143.46044.33754.50924.50921.76021.76023.50553.50554.98874.9887
H62.60344.33751.09143.46044.50924.50924.98874.98871.76021.76023.50553.5055
H72.60343.46044.33751.09144.50924.50923.50553.50554.98874.98871.76021.7602
H82.57821.09414.12193.66061.76024.98873.50551.74604.20174.55004.20174.5500
H92.57821.09414.12193.66061.76024.98873.50551.74604.55004.20174.55004.2017
H102.57823.66061.09414.12193.50551.76024.98874.20174.55001.74604.20174.5500
H112.57823.66061.09414.12193.50551.76024.98874.55004.20171.74604.55004.2017
H122.57824.12193.66061.09414.98873.50551.76024.20174.55004.20174.55001.7460
H132.57824.12193.66061.09414.98873.50551.76024.55004.20174.55004.20171.7460

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 113.342 Al1 C2 H8 111.321
Al1 C2 H9 111.321 Al1 C3 H6 113.342
Al1 C3 H10 111.321 Al1 C3 H11 111.321
Al1 C4 H7 113.342 Al1 C4 H12 111.321
Al1 C4 H13 111.321 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.298 H5 C2 H9 107.298
H6 C3 H10 107.298 H6 C3 H11 107.298
H7 C4 H12 107.298 H7 C4 H13 107.298
H8 C2 H9 105.863 H10 C3 H11 105.863
H12 C4 H13 105.863
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability