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/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-361.286362
Energy at 298.15K-361.293792
HF Energy-360.775492
Nuclear repulsion energy149.461724
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/cc-pVDZ
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 3026 0.00      
2 A' 3061 2916 0.00      
3 A' 1444 1376 0.00      
4 A' 1229 1171 0.00      
5 A' 596 568 0.00      
6 A' 512 488 0.00      
7 A" 3148 2998 30.84      
8 A" 1452 1383 2.96      
9 A" 719 685 104.06      
10 A" 187 178 7.24      
11 A" 53 51 0.00      
12 E' 3177 3026 19.44      
12 E' 3177 3026 19.44      
13 E' 3061 2915 8.86      
13 E' 3061 2915 8.86      
14 E' 1442 1374 0.08      
14 E' 1442 1374 0.08      
15 E' 1225 1167 27.84      
15 E' 1225 1167 27.84      
16 E' 760 724 162.54      
16 E' 760 724 162.54      
17 E' 643 612 14.44      
17 E' 643 612 14.44      
18 E' 164 157 4.35      
18 E' 164 157 4.35      
19 E" 3148 2999 0.00      
19 E" 3148 2999 0.00      
20 E" 1448 1379 0.00      
20 E" 1448 1379 0.00      
21 E" 553 527 0.00      
21 E" 553 527 0.00      
22 E" 30 28 0.00      
22 E" 30 28 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 23439.5 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 22326.1 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/cc-pVDZ
ABC
0.16244 0.16244 0.08509

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 1.982 0.000
C3 -1.716 -0.991 0.000
C4 1.716 -0.991 0.000
H5 -1.009 2.428 0.000
H6 -1.599 -2.088 0.000
H7 2.608 -0.340 0.000
H8 0.540 2.373 0.883
H9 0.540 2.373 -0.883
H10 -2.325 -0.718 0.883
H11 -2.325 -0.718 -0.883
H12 1.785 -1.655 0.883
H13 1.785 -1.655 -0.883

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.98181.98181.98182.62982.62982.62982.58912.58912.58912.58912.58912.5891
C21.98183.43263.43261.10344.37263.49181.10681.10683.67143.67144.14604.1460
C31.98183.43263.43263.49181.10344.37264.14604.14601.10681.10683.67143.6714
C41.98183.43263.43264.37263.49181.10343.67143.67144.14604.14601.10681.1068
H52.62981.10343.49184.37264.55494.55491.78431.78433.52373.52375.02575.0257
H62.62984.37261.10343.49184.55494.55495.02575.02571.78431.78433.52373.5237
H72.62983.49184.37261.10344.55494.55493.52373.52375.02575.02571.78431.7843
H82.58911.10684.14603.67141.78435.02573.52371.76624.21564.57064.21564.5706
H92.58911.10684.14603.67141.78435.02573.52371.76624.57064.21564.57064.2156
H102.58913.67141.10684.14603.52371.78435.02574.21564.57061.76624.21564.5706
H112.58913.67141.10684.14603.52371.78435.02574.57064.21561.76624.57064.2156
H122.58914.14603.67141.10685.02573.52371.78434.21564.57064.21564.57061.7662
H132.58914.14603.67141.10685.02573.52371.78434.57064.21564.57064.21561.7662

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 113.878 Al1 C2 H8 110.702
Al1 C2 H9 110.702 Al1 C3 H6 113.878
Al1 C3 H10 110.702 Al1 C3 H11 110.702
Al1 C4 H7 113.878 Al1 C4 H12 110.702
Al1 C4 H13 110.702 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.662 H5 C2 H9 107.662
H6 C3 H10 107.662 H6 C3 H11 107.662
H7 C4 H12 107.662 H7 C4 H13 107.662
H8 C2 H9 105.855 H10 C3 H11 105.855
H12 C4 H13 105.854
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability