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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-361.268582
Energy at 298.15K 
HF Energy-360.754014
Nuclear repulsion energy149.926285
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 MP4/6-31G*
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' 3125 2984        
2 A' 3030 2893        
3 A' 1500 1433        
4 A' 1311 1252        
5 A' 619 591        
6 A' 518 494        
7 A" 3101 2960        
8 A" 1504 1436        
9 A" 762 728        
10 A" 185 177        
11 A" 5i 5i        
12 E' 3126 2985        
12 E' 3126 2984        
13 E' 3029 2892        
13 E' 3029 2892        
14 E' 1499 1431        
14 E' 1499 1431        
15 E' 1306 1247        
15 E' 1305 1246        
16 E' 798 762        
16 E' 798 762        
17 E' 653 624        
17 E' 653 623        
18 E' 171 163        
18 E' 168 160        
19 E" 3100 2960        
19 E" 3100 2960        
20 E" 1502 1434        
20 E" 1502 1434        
21 E" 588 561        
21 E" 588 561        
22 E" 50 48        
22 E" 43 41        

Unscaled Zero Point Vibrational Energy (zpe) 23640.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 22571.7 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 MP4/6-31G*
ABC
0.16334 0.16334 0.08554

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 1.976 0.000
C3 -1.711 -0.988 0.000
C4 1.711 -0.988 0.000
H5 -1.009 2.412 0.000
H6 -1.584 -2.079 0.000
H7 2.593 -0.332 0.000
H8 0.530 2.376 0.879
H9 0.530 2.376 -0.879
H10 -2.323 -0.729 0.879
H11 -2.323 -0.729 -0.879
H12 1.793 -1.647 0.879
H13 1.793 -1.647 -0.879

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.97601.97601.97602.61412.61412.61412.58842.58842.58842.58842.58842.5884
C21.97603.42263.42261.09874.35383.47151.10141.10143.67243.67244.13684.1368
C31.97603.42263.42263.47151.09874.35384.13684.13681.10141.10143.67243.6724
C41.97603.42263.42264.35383.47151.09873.67243.67244.13684.13681.10141.1014
H52.61411.09873.47154.35384.52784.52781.77211.77213.51633.51635.00945.0094
H62.61414.35381.09873.47154.52784.52785.00945.00941.77211.77213.51633.5163
H72.61413.47154.35381.09874.52784.52783.51633.51635.00945.00941.77211.7721
H82.58841.10144.13683.67241.77215.00943.51631.75734.21704.56844.21704.5684
H92.58841.10144.13683.67241.77215.00943.51631.75734.56844.21704.56844.2170
H102.58843.67241.10144.13683.51631.77215.00944.21704.56841.75734.21704.5684
H112.58843.67241.10144.13683.51631.77215.00944.56844.21701.75734.56844.2170
H122.58844.13683.67241.10145.00943.51631.77214.21704.56844.21704.56841.7573
H132.58844.13683.67241.10145.00943.51631.77214.56844.21704.56844.21701.7573

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 113.361 Al1 C2 H8 111.312
Al1 C2 H9 111.312 Al1 C3 H6 113.361
Al1 C3 H10 111.312 Al1 C3 H11 111.312
Al1 C4 H7 113.361 Al1 C4 H12 111.312
Al1 C4 H13 111.312 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.311 H5 C2 H9 107.311
H6 C3 H10 107.311 H6 C3 H11 107.311
H7 C4 H12 107.311 H7 C4 H13 107.311
H8 C2 H9 105.835 H10 C3 H11 105.835
H12 C4 H13 105.835
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability