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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-361.527844
Energy at 298.15K-361.535255
HF Energy-360.809658
Nuclear repulsion energy150.835626
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' 3167 3004 0.00      
2 A' 3062 2905 0.00      
3 A' 1466 1391 0.00      
4 A' 1259 1194 0.00      
5 A' 602 571 0.00      
6 A' 529 501 0.00      
7 A" 3141 2980 37.80      
8 A" 1467 1391 7.25      
9 A" 727 690 99.04      
10 A" 186 177 9.86      
11 A" 26 24 0.01      
12 E' 3167 3004 23.68      
12 E' 3167 3004 23.68      
13 E' 3062 2904 9.61      
13 E' 3062 2904 9.61      
14 E' 1464 1389 0.92      
14 E' 1464 1389 0.92      
15 E' 1256 1191 46.55      
15 E' 1256 1191 46.55      
16 E' 776 736 160.58      
16 E' 776 736 160.58      
17 E' 659 625 10.55      
17 E' 659 625 10.55      
18 E' 165 157 5.16      
18 E' 165 157 5.16      
19 E" 3142 2980 0.00      
19 E" 3142 2980 0.00      
20 E" 1465 1390 0.00      
20 E" 1465 1390 0.00      
21 E" 560 531 0.00      
21 E" 560 531 0.00      
22 E" 21 20 0.00      
22 E" 21 20 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 23550.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 22340.3 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
0.16544 0.16544 0.08666

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 1.964 0.000
C3 -1.700 -0.982 0.000
C4 1.700 -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 0.531 2.357 0.875
H9 0.531 2.357 -0.875
H10 -2.306 -0.719 0.875
H11 -2.306 -0.719 -0.875
H12 1.776 -1.638 0.875
H13 1.776 -1.638 -0.875

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.96351.96351.96352.60032.60032.60032.56942.56942.56942.56942.56942.5694
C21.96353.40103.40101.09374.32903.45191.09661.09663.64413.64414.10984.1098
C31.96353.40103.40103.45191.09374.32904.10984.10981.09661.09663.64413.6441
C41.96353.40103.40104.32903.45191.09373.64413.64414.10984.10981.09661.0966
H52.60031.09373.45194.32904.50394.50391.76681.76683.49053.49054.97864.9786
H62.60034.32901.09373.45194.50394.50394.97864.97861.76681.76683.49053.4905
H72.60033.45194.32901.09374.50394.50393.49053.49054.97864.97861.76681.7668
H82.56941.09664.10983.64411.76684.97863.49051.75044.18434.53564.18434.5356
H92.56941.09664.10983.64411.76684.97863.49051.75044.53564.18434.53564.1843
H102.56943.64411.09664.10983.49051.76684.97864.18434.53561.75044.18434.5356
H112.56943.64411.09664.10983.49051.76684.97864.53564.18431.75044.53564.1843
H122.56944.10983.64411.09664.97863.49051.76684.18434.53564.18434.53561.7504
H132.56944.10983.64411.09664.97863.49051.76684.53564.18434.53564.18431.7504

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 113.462 Al1 C2 H8 111.011
Al1 C2 H9 111.011 Al1 C3 H6 113.462
Al1 C3 H10 111.011 Al1 C3 H11 111.011
Al1 C4 H7 113.463 Al1 C4 H12 111.011
Al1 C4 H13 111.011 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.541 H5 C2 H9 107.541
H6 C3 H10 107.541 H6 C3 H11 107.541
H7 C4 H12 107.541 H7 C4 H13 107.541
H8 C2 H9 105.906 H10 C3 H11 105.906
H12 C4 H13 105.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability