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

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-362.209912
Energy at 298.15K-362.217327
HF Energy-362.209912
Nuclear repulsion energy150.352442
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 TPSSh/6-31G(2df,p)
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' 3093 2985 0.00      
2 A' 3005 2900 0.00      
3 A' 1465 1414 0.00      
4 A' 1253 1209 0.00      
5 A' 587 566 0.00      
6 A' 514 496 0.00      
7 A" 3063 2956 51.71      
8 A" 1471 1419 0.79      
9 A" 717 692 100.24      
10 A" 180 174 5.28      
11 A" 52 50 0.00      
12 E' 3094 2985 33.65      
12 E' 3094 2985 33.64      
13 E' 3003 2898 12.77      
13 E' 3003 2898 12.76      
14 E' 1464 1413 0.30      
14 E' 1464 1413 0.30      
15 E' 1249 1205 18.65      
15 E' 1249 1205 18.62      
16 E' 758 732 159.39      
16 E' 758 732 159.39      
17 E' 640 618 11.08      
17 E' 640 618 11.10      
18 E' 167 161 2.92      
18 E' 167 161 2.92      
19 E" 3063 2956 0.00      
19 E" 3063 2956 0.00      
20 E" 1468 1416 0.00      
20 E" 1468 1416 0.00      
21 E" 550 531 0.00      
21 E" 550 531 0.00      
22 E" 31 30 0.00      
22 E" 31 30 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 23187.2 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 22375.6 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 TPSSh/6-31G(2df,p)
ABC
0.16434 0.16434 0.08606

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 1.971 0.000
C3 -1.707 -0.986 0.000
C4 1.707 -0.986 0.000
H5 -1.006 2.406 0.000
H6 -1.581 -2.074 0.000
H7 2.587 -0.332 0.000
H8 0.529 2.369 0.877
H9 0.529 2.369 -0.877
H10 -2.316 -0.726 0.877
H11 -2.316 -0.726 -0.877
H12 1.787 -1.643 0.877
H13 1.787 -1.643 -0.877

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.97121.97121.97122.60832.60832.60832.58092.58092.58092.58092.58092.5809
C21.97123.41433.41431.09614.34373.46381.09881.09883.66183.66184.12614.1261
C31.97123.41433.41433.46381.09614.34374.12614.12611.09881.09883.66183.6618
C41.97123.41433.41434.34373.46381.09613.66183.66184.12614.12611.09881.0988
H52.60831.09613.46384.34374.51774.51771.76861.76863.50683.50684.99674.9967
H62.60834.34371.09613.46384.51774.51774.99674.99671.76861.76863.50683.5068
H72.60833.46384.34371.09614.51774.51773.50683.50684.99674.99671.76861.7686
H82.58091.09884.12613.66181.76864.99673.50681.75374.20444.55554.20444.5555
H92.58091.09884.12613.66181.76864.99673.50681.75374.55554.20444.55554.2044
H102.58093.66181.09884.12613.50681.76864.99674.20444.55551.75374.20444.5555
H112.58093.66181.09884.12613.50681.76864.99674.55554.20441.75374.55554.2044
H122.58094.12613.66181.09884.99673.50681.76864.20444.55554.20444.55551.7537
H132.58094.12613.66181.09884.99673.50681.76864.55554.20444.55554.20441.7537

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 113.397 Al1 C2 H8 111.221
Al1 C2 H9 111.221 Al1 C3 H6 113.397
Al1 C3 H10 111.221 Al1 C3 H11 111.221
Al1 C4 H7 113.397 Al1 C4 H12 111.221
Al1 C4 H13 111.221 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.368 H5 C2 H9 107.368
H6 C3 H10 107.368 H6 C3 H11 107.368
H7 C4 H12 107.368 H7 C4 H13 107.368
H8 C2 H9 105.877 H10 C3 H11 105.877
H12 C4 H13 105.877
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability