return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-24.058069
Energy at 298.15K-24.065484
HF Energy-23.629859
Nuclear repulsion energy55.558205
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/CEP-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' 3176 3015 0.00      
2 A' 3061 2906 0.00      
3 A' 1493 1417 0.00      
4 A' 1283 1218 0.00      
5 A' 591 561 0.00      
6 A' 515 489 0.00      
7 A" 3147 2988 71.84      
8 A" 1496 1420 13.72      
9 A" 731 694 98.26      
10 A" 184 175 7.47      
11 A" 50 48 0.00      
12 E' 3176 3016 41.07      
12 E' 3176 3016 41.07      
13 E' 3060 2905 13.44      
13 E' 3060 2905 13.44      
14 E' 1492 1416 3.72      
14 E' 1492 1416 3.72      
15 E' 1277 1213 60.77      
15 E' 1277 1213 60.77      
16 E' 771 732 160.63      
16 E' 771 732 160.63      
17 E' 648 615 10.10      
17 E' 648 615 10.10      
18 E' 162 153 4.57      
18 E' 162 153 4.57      
19 E" 3147 2988 0.00      
19 E" 3147 2988 0.00      
20 E" 1495 1419 0.00      
20 E" 1495 1419 0.00      
21 E" 555 527 0.00      
21 E" 555 527 0.00      
22 E" 33 32 0.00      
22 E" 33 32 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 23678.2 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 22480.1 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/CEP-31G*
ABC
0.16283 0.16283 0.08533

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 1.980 0.000
C3 -1.714 -0.990 0.000
C4 1.714 -0.990 0.000
H5 -1.014 2.419 0.000
H6 -1.588 -2.087 0.000
H7 2.602 -0.331 0.000
H8 0.540 2.368 0.886
H9 0.540 2.368 -0.886
H10 -2.320 -0.716 0.886
H11 -2.320 -0.716 -0.886
H12 1.781 -1.651 0.886
H13 1.781 -1.651 -0.886

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.97971.97971.97972.62252.62252.62252.58522.58522.58522.58522.58522.5852
C21.97973.42903.42901.10484.36603.47971.10811.10813.66593.66594.14034.1403
C31.97973.42903.42903.47971.10484.36604.14034.14031.10811.10813.66593.6659
C41.97973.42903.42904.36603.47971.10483.66593.66594.14034.14031.10811.1081
H52.62251.10483.47974.36604.54244.54241.78971.78973.51003.51005.01605.0160
H62.62254.36601.10483.47974.54244.54245.01605.01601.78971.78973.51003.5100
H72.62253.47974.36601.10484.54244.54243.51003.51005.01605.01601.78971.7897
H82.58521.10814.14033.66591.78975.01603.51001.77284.20634.56464.20634.5646
H92.58521.10814.14033.66591.78975.01603.51001.77284.56464.20634.56464.2063
H102.58523.66591.10814.14033.51001.78975.01604.20634.56461.77284.20634.5646
H112.58523.66591.10814.14033.51001.78975.01604.56464.20631.77284.56464.2063
H122.58524.14033.66591.10815.01603.51001.78974.20634.56464.20634.56461.7728
H132.58524.14033.66591.10815.01603.51001.78974.56464.20634.56464.20631.7728

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 113.406 Al1 C2 H8 110.496
Al1 C2 H9 110.496 Al1 C3 H6 113.406
Al1 C3 H10 110.496 Al1 C3 H11 110.496
Al1 C4 H7 113.406 Al1 C4 H12 110.496
Al1 C4 H13 110.496 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.946 H5 C2 H9 107.946
H6 C3 H10 107.946 H6 C3 H11 107.946
H7 C4 H12 107.946 H7 C4 H13 107.946
H8 C2 H9 106.251 H10 C3 H11 106.251
H12 C4 H13 106.251
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability