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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-361.456468
Energy at 298.15K-361.464002
HF Energy-360.794210
Nuclear repulsion energy150.736421
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=FULL/6-311G*
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' 3159 2992 0.00      
2 A' 3057 2895 0.00      
3 A' 1503 1424 0.00      
4 A' 1298 1229 0.00      
5 A' 615 583 0.00      
6 A' 530 502 0.00      
7 A" 3133 2967 37.31      
8 A" 1501 1422 14.74      
9 A" 751 712 114.81      
10 A" 189 179 9.06      
11 A" 40 38 0.00      
12 E' 3159 2992 23.42      
12 E' 3159 2992 23.42      
13 E' 3056 2895 9.87      
13 E' 3056 2895 9.87      
14 E' 1500 1421 2.97      
14 E' 1500 1421 2.97      
15 E' 1294 1226 61.29      
15 E' 1294 1226 61.29      
16 E' 792 750 166.23      
16 E' 792 750 166.23      
17 E' 663 628 12.93      
17 E' 663 628 12.93      
18 E' 167 158 4.71      
18 E' 167 158 4.71      
19 E" 3134 2968 0.00      
19 E" 3134 2968 0.00      
20 E" 1500 1421 0.00      
20 E" 1500 1421 0.00      
21 E" 580 550 0.00      
21 E" 580 550 0.00      
22 E" 28 27 0.00      
22 E" 28 27 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 23762.0 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 22505.0 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=FULL/6-311G*
ABC
0.16514 0.16514 0.08647

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 1.965 0.000
C3 -1.702 -0.982 0.000
C4 1.702 -0.982 0.000
H5 -1.003 2.399 0.000
H6 -1.576 -2.068 0.000
H7 2.579 -0.331 0.000
H8 0.528 2.366 0.873
H9 0.528 2.366 -0.873
H10 -2.312 -0.726 0.873
H11 -2.312 -0.726 -0.873
H12 1.785 -1.640 0.873
H13 1.785 -1.640 -0.873

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.96491.96491.96492.60022.60022.60022.57612.57612.57612.57612.57612.5761
C21.96493.40323.40321.09304.33003.45281.09581.09583.65363.65364.11594.1159
C31.96493.40323.40323.45281.09304.33004.11594.11591.09581.09583.65363.6536
C41.96493.40323.40324.33003.45281.09303.65363.65364.11594.11591.09581.0958
H52.60021.09303.45284.33004.50374.50371.76251.76253.49863.49864.98454.9845
H62.60024.33001.09303.45284.50374.50374.98454.98451.76251.76253.49863.4986
H72.60023.45284.33001.09304.50374.50373.49863.49864.98454.98451.76251.7625
H82.57611.09584.11593.65361.76254.98453.49861.74574.19804.54654.19804.5465
H92.57611.09584.11593.65361.76254.98453.49861.74574.54654.19804.54654.1980
H102.57613.65361.09584.11593.49861.76254.98454.19804.54651.74574.19804.5465
H112.57613.65361.09584.11593.49861.76254.98454.54654.19801.74574.54654.1980
H122.57614.11593.65361.09584.98453.49861.76254.19804.54654.19804.54651.7457
H132.57614.11593.65361.09584.98453.49861.76254.54654.19804.54654.19801.7457

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 113.400 Al1 C2 H8 111.447
Al1 C2 H9 111.447 Al1 C3 H6 113.400
Al1 C3 H10 111.447 Al1 C3 H11 111.447
Al1 C4 H7 113.400 Al1 C4 H12 111.447
Al1 C4 H13 111.447 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.261 H5 C2 H9 107.261
H6 C3 H10 107.261 H6 C3 H11 107.261
H7 C4 H12 107.261 H7 C4 H13 107.261
H8 C2 H9 105.595 H10 C3 H11 105.595
H12 C4 H13 105.595
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability