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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-361.453560
Energy at 298.15K-361.460943
HF Energy-360.830103
Nuclear repulsion energy150.950688
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/Def2TZVPP
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' 3164 3011 0.00      
2 A' 3057 2909 0.00      
3 A' 1458 1388 0.00      
4 A' 1228 1168 0.00      
5 A' 584 556 0.00      
6 A' 524 498 0.00      
7 A" 3136 2984 28.01      
8 A" 1465 1394 3.22      
9 A" 709 675 91.36      
10 A" 183 174 9.06      
11 A" 50 47 0.04      
12 E' 3164 3011 18.00      
12 E' 3164 3011 18.00      
13 E' 3057 2909 7.19      
13 E' 3057 2909 7.19      
14 E' 1457 1387 0.31      
14 E' 1457 1387 0.31      
15 E' 1225 1166 41.56      
15 E' 1225 1166 41.56      
16 E' 756 719 162.03      
16 E' 756 719 162.03      
17 E' 647 616 9.42      
17 E' 647 616 9.42      
18 E' 163 155 5.03      
18 E' 163 155 5.03      
19 E" 3137 2984 0.00      
19 E" 3137 2984 0.00      
20 E" 1462 1391 0.00      
20 E" 1462 1391 0.00      
21 E" 548 521 0.00      
21 E" 548 521 0.00      
22 E" 26 25 0.00      
22 E" 26 25 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 23420.7 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 22284.8 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/Def2TZVPP
ABC
0.16548 0.16548 0.08665

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

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 -1.701 -0.982 0.000
C4 1.701 -0.982 0.000
H5 -1.002 2.394 0.000
H6 -1.572 -2.064 0.000
H7 2.574 -0.329 0.000
H8 0.527 2.356 0.873
H9 0.527 2.356 -0.873
H10 -2.304 -0.721 0.873
H11 -2.304 -0.721 -0.873
H12 1.777 -1.635 0.873
H13 1.777 -1.635 -0.873

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.96461.96461.96462.59472.59472.59472.56722.56722.56722.56722.56722.5672
C21.96463.40283.40281.08964.32463.44761.09231.09233.64483.64484.10764.1076
C31.96463.40283.40283.44761.08964.32464.10764.10761.09231.09233.64483.6448
C41.96463.40283.40284.32463.44761.08963.64483.64484.10764.10761.09231.0923
H52.59471.08963.44764.32464.49414.49411.76091.76093.48723.48724.97064.9706
H62.59474.32461.08963.44764.49414.49414.97064.97061.76091.76093.48723.4872
H72.59473.44764.32461.08964.49414.49413.48723.48724.97064.97061.76091.7609
H82.56721.09234.10763.64481.76094.97063.48721.74584.18154.53134.18154.5313
H92.56721.09234.10763.64481.76094.97063.48721.74584.53134.18154.53134.1815
H102.56723.64481.09234.10763.48721.76094.97064.18154.53131.74584.18154.5313
H112.56723.64481.09234.10763.48721.76094.97064.53134.18151.74584.53134.1815
H122.56724.10763.64481.09234.97063.48721.76094.18154.53134.18154.53131.7458
H132.56724.10763.64481.09234.97063.48721.76094.53134.18154.53134.18151.7458

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 113.183 Al1 C2 H8 110.995
Al1 C2 H9 110.995 Al1 C3 H6 113.183
Al1 C3 H10 110.995 Al1 C3 H11 110.995
Al1 C4 H7 113.183 Al1 C4 H12 110.995
Al1 C4 H13 110.995 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.616 H5 C2 H9 107.616
H6 C3 H10 107.616 H6 C3 H11 107.616
H7 C4 H12 107.616 H7 C4 H13 107.616
H8 C2 H9 106.100 H10 C3 H11 106.100
H12 C4 H13 106.100
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability