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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-361.473736
Energy at 298.15K-361.464156
HF Energy-360.754484
Nuclear repulsion energy149.979634
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 CBS-Q
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' 3230 3230 0.00      
2 A' 3148 3148 0.00      
3 A' 1592 1592 0.00      
4 A' 1389 1389 0.00      
5 A' 639 639 0.00      
6 A' 529 529 0.00      
7 A" 3203 3203 91.69      
8 A" 1596 1596 3.80      
9 A" 784 784 121.27      
10 A" 196 196 13.05      
11 A" 59 59 0.00      
12 E' 3231 3231 46.67      
12 E' 3231 3231 46.67      
13 E' 3146 3146 20.28      
13 E' 3146 3146 20.28      
14 E' 1591 1591 0.40      
14 E' 1591 1591 0.40      
15 E' 1385 1385 38.83      
15 E' 1385 1385 38.83      
16 E' 818 818 166.84      
16 E' 818 818 166.84      
17 E' 665 665 19.98      
17 E' 665 665 19.98      
18 E' 176 176 5.44      
18 E' 176 176 5.44      
19 E" 3203 3203 0.00      
19 E" 3203 3203 0.00      
20 E" 1594 1594 0.00      
20 E" 1594 1594 0.00      
21 E" 612 612 0.00      
21 E" 612 612 0.00      
22 E" 47 47 0.00      
22 E" 47 47 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 24648.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24648.8 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 CBS-Q
ABC
0.16349 0.16349 0.08561

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 1.980 0.000
C3 -1.715 -0.990 0.000
C4 1.715 -0.990 0.000
H5 -1.001 2.413 0.000
H6 -1.589 -2.073 0.000
H7 2.590 -0.340 0.000
H8 0.525 2.379 0.872
H9 0.525 2.379 -0.872
H10 -2.322 -0.735 0.872
H11 -2.322 -0.735 -0.872
H12 1.798 -1.644 0.872
H13 1.798 -1.644 -0.872

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.98021.98021.98022.61212.61212.61212.58722.58722.58722.58722.58722.5872
C21.98023.42993.42991.09024.35373.47711.09291.09293.67773.67774.13824.1382
C31.98023.42993.42993.47711.09024.35374.13824.13821.09291.09293.67773.6777
C41.98023.42993.42994.35373.47711.09023.67773.67774.13824.13821.09291.0929
H52.61211.09023.47714.35374.52434.52431.75741.75743.52353.52355.00465.0046
H62.61214.35371.09023.47714.52434.52435.00465.00461.75741.75743.52353.5235
H72.61213.47714.35371.09024.52434.52433.52353.52355.00465.00461.75741.7574
H82.58721.09294.13823.67771.75745.00463.52351.74414.21894.56524.21894.5652
H92.58721.09294.13823.67771.75745.00463.52351.74414.56524.21894.56524.2189
H102.58723.67771.09294.13823.52351.75745.00464.21894.56521.74414.21894.5652
H112.58723.67771.09294.13823.52351.75745.00464.56524.21891.74414.56524.2189
H122.58724.13823.67771.09295.00463.52351.75744.21894.56524.21894.56521.7441
H132.58724.13823.67771.09295.00463.52351.75744.56524.21894.56524.21891.7441

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 113.379 Al1 C2 H8 111.376
Al1 C2 H9 111.376 Al1 C3 H6 113.380
Al1 C3 H10 111.376 Al1 C3 H11 111.376
Al1 C4 H7 113.380 Al1 C4 H12 111.376
Al1 C4 H13 111.376 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.219 H5 C2 H9 107.219
H6 C3 H10 107.219 H6 C3 H11 107.219
H7 C4 H12 107.219 H7 C4 H13 107.219
H8 C2 H9 105.863 H10 C3 H11 105.863
H12 C4 H13 105.863
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability