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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-361.277877
Energy at 298.15K-361.285379
HF Energy-360.770861
Nuclear repulsion energy150.512188
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 MP2/6-31G**
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' 3222 3017 0.00      
2 A' 3112 2914 0.00      
3 A' 1505 1409 0.00      
4 A' 1302 1220 0.00      
5 A' 614 575 0.00      
6 A' 522 489 0.00      
7 A" 3197 2994 42.58      
8 A" 1512 1416 2.88      
9 A" 754 706 117.66      
10 A" 186 174 8.14      
11 A" 40 37 0.00      
12 E' 3222 3017 25.21      
12 E' 3222 3017 25.21      
13 E' 3111 2914 6.69      
13 E' 3111 2914 6.69      
14 E' 1504 1409 0.18      
14 E' 1504 1409 0.18      
15 E' 1298 1215 31.58      
15 E' 1298 1215 31.58      
16 E' 793 743 165.63      
16 E' 793 743 165.63      
17 E' 657 615 13.32      
17 E' 657 615 13.32      
18 E' 169 158 3.89      
18 E' 169 158 3.89      
19 E" 3198 2995 0.00      
19 E" 3198 2995 0.00      
20 E" 1509 1413 0.00      
20 E" 1509 1413 0.00      
21 E" 580 543 0.00      
21 E" 580 543 0.00      
22 E" 25 23 0.00      
22 E" 25 23 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 24047.3 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 22520.3 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 MP2/6-31G**
ABC
0.16433 0.16433 0.08602

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 1.972 0.000
C3 -1.708 -0.986 0.000
C4 1.708 -0.986 0.000
H5 -0.999 2.406 0.000
H6 -1.584 -2.068 0.000
H7 2.583 -0.337 0.000
H8 0.528 2.364 0.872
H9 0.528 2.364 -0.872
H10 -2.312 -0.725 0.872
H11 -2.312 -0.725 -0.872
H12 1.784 -1.639 0.872
H13 1.784 -1.639 -0.872

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.97181.97181.97182.60492.60492.60492.57482.57482.57482.57482.57482.5748
C21.97183.41533.41531.08954.33943.46461.09221.09223.65753.65754.12094.1209
C31.97183.41533.41533.46461.08954.33944.12094.12091.09221.09223.65753.6575
C41.97183.41533.41534.33943.46461.08953.65753.65754.12094.12091.09221.0922
H52.60491.08953.46464.33944.51194.51191.75901.75903.50483.50484.98674.9867
H62.60494.33941.08953.46464.51194.51194.98674.98671.75901.75903.50483.5048
H72.60493.46464.33941.08954.51194.51193.50483.50484.98674.98671.75901.7590
H82.57481.09224.12093.65751.75904.98673.50481.74384.19614.54404.19614.5440
H92.57481.09224.12093.65751.75904.98673.50481.74384.54404.19614.54404.1961
H102.57483.65751.09224.12093.50481.75904.98674.19614.54401.74384.19614.5440
H112.57483.65751.09224.12093.50481.75904.98674.54404.19611.74384.54404.1961
H122.57484.12093.65751.09224.98673.50481.75904.19614.54404.19614.54401.7438
H132.57484.12093.65751.09224.98673.50481.75904.54404.19614.54404.19611.7438

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 113.460 Al1 C2 H8 111.070
Al1 C2 H9 111.070 Al1 C3 H6 113.460
Al1 C3 H10 111.070 Al1 C3 H11 111.070
Al1 C4 H7 113.460 Al1 C4 H12 111.070
Al1 C4 H13 111.070 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.464 H5 C2 H9 107.464
H6 C3 H10 107.464 H6 C3 H11 107.464
H7 C4 H12 107.464 H7 C4 H13 107.464
H8 C2 H9 105.939 H10 C3 H11 105.939
H12 C4 H13 105.939
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability