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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-359.183768
Energy at 298.15K-359.191474
HF Energy-358.859254
Nuclear repulsion energy149.676066
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 MP2/3-21G*
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' 3129 2976 0.00      
2 A' 3038 2890 0.00      
3 A' 1553 1478 0.00      
4 A' 1352 1286 0.00      
5 A' 645 613 0.00      
6 A' 527 501 0.00      
7 A" 3100 2949 47.18      
8 A" 1559 1483 4.45      
9 A" 802 763 143.20      
10 A" 191 181 6.74      
11 A" 48 46 0.02      
12 E' 3129 2977 27.75      
12 E' 3129 2977 27.75      
13 E' 3037 2889 6.38      
13 E' 3037 2889 6.38      
14 E' 1552 1477 0.52      
14 E' 1552 1477 0.52      
15 E' 1348 1283 42.19      
15 E' 1348 1283 42.19      
16 E' 829 788 174.60      
16 E' 829 788 174.60      
17 E' 668 636 13.98      
17 E' 668 636 13.98      
18 E' 174 166 2.91      
18 E' 174 166 2.91      
19 E" 3100 2949 0.00      
19 E" 3100 2949 0.00      
20 E" 1556 1481 0.00      
20 E" 1556 1481 0.00      
21 E" 623 593 0.00      
21 E" 623 593 0.00      
22 E" 30 29 0.00      
22 E" 30 29 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 24019.5 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 22849.7 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 MP2/3-21G*
ABC
0.16263 0.16263 0.08518

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 1.983 0.000
C3 -1.717 -0.991 0.000
C4 1.717 -0.991 0.000
H5 -1.013 2.407 0.000
H6 -1.578 -2.080 0.000
H7 2.590 -0.326 0.000
H8 0.530 2.373 0.882
H9 0.530 2.373 -0.882
H10 -2.320 -0.727 0.882
H11 -2.320 -0.727 -0.882
H12 1.790 -1.646 0.882
H13 1.790 -1.646 -0.882

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.98281.98281.98282.61092.61092.61092.58662.58662.58662.58662.58662.5866
C21.98283.43433.43431.09774.35863.47031.10091.10093.67503.67504.14114.1411
C31.98283.43433.43433.47031.09774.35864.14114.14111.10091.10093.67503.6750
C41.98283.43433.43434.35863.47031.09773.67503.67504.14114.14111.10091.1009
H52.61091.09773.47034.35864.52234.52231.77771.77773.50843.50845.00545.0054
H62.61094.35861.09773.47034.52234.52235.00545.00541.77771.77773.50843.5084
H72.61093.47034.35861.09774.52234.52233.50843.50845.00545.00541.77771.7777
H82.58661.10094.14113.67501.77775.00543.50841.76444.21164.56624.21164.5662
H92.58661.10094.14113.67501.77775.00543.50841.76444.56624.21164.56624.2116
H102.58663.67501.10094.14113.50841.77775.00544.21164.56621.76444.21164.5662
H112.58663.67501.10094.14113.50841.77775.00544.56624.21161.76444.56624.2116
H122.58664.14113.67501.10095.00543.50841.77774.21164.56624.21164.56621.7644
H132.58664.14113.67501.10095.00543.50841.77774.56624.21164.56624.21161.7644

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 112.712 Al1 C2 H8 110.758
Al1 C2 H9 110.758 Al1 C3 H6 112.712
Al1 C3 H10 110.758 Al1 C3 H11 110.758
Al1 C4 H7 112.712 Al1 C4 H12 110.758
Al1 C4 H13 110.758 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.917 H5 C2 H9 107.917
H6 C3 H10 107.917 H6 C3 H11 107.917
H7 C4 H12 107.917 H7 C4 H13 107.917
H8 C2 H9 106.523 H10 C3 H11 106.523
H12 C4 H13 106.523
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability