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

using model chemistry: MP2=FULL/3-21G

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=FULL/3-21G
 hartrees
Energy at 0K-359.128540
Energy at 298.15K-359.136316
HF Energy-358.809669
Nuclear repulsion energy148.258844
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=FULL/3-21G
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' 3141 2999 0.00      
2 A' 3051 2913 0.00      
3 A' 1550 1480 0.00      
4 A' 1369 1307 0.00      
5 A' 678 647 0.00      
6 A' 517 494 0.00      
7 A" 3116 2975 48.30      
8 A" 1555 1485 7.30      
9 A" 828 791 143.79      
10 A" 192 184 10.36      
11 A" 51 48 0.02      
12 E' 3141 2999 27.14      
12 E' 3141 2999 27.14      
13 E' 3050 2912 8.27      
13 E' 3050 2912 8.27      
14 E' 1550 1480 1.19      
14 E' 1550 1480 1.19      
15 E' 1362 1300 40.47      
15 E' 1362 1300 40.47      
16 E' 845 807 168.94      
16 E' 845 807 168.94      
17 E' 666 636 17.89      
17 E' 666 636 17.89      
18 E' 169 161 4.64      
18 E' 169 161 4.64      
19 E" 3116 2975 0.00      
19 E" 3116 2975 0.00      
20 E" 1552 1482 0.00      
20 E" 1552 1482 0.00      
21 E" 663 633 0.00      
21 E" 663 633 0.00      
22 E" 29 28 0.00      
22 E" 29 28 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 24166.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 23073.9 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=FULL/3-21G
ABC
0.15888 0.15888 0.08312

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 2.009 0.000
C3 -1.740 -1.005 0.000
C4 1.740 -1.005 0.000
H5 -1.015 2.424 0.000
H6 -1.591 -2.091 0.000
H7 2.607 -0.333 0.000
H8 0.526 2.403 0.882
H9 0.526 2.403 -0.882
H10 -2.344 -0.746 0.882
H11 -2.344 -0.746 -0.882
H12 1.819 -1.657 0.882
H13 1.819 -1.657 -0.882

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al12.00922.00922.00922.62782.62782.62782.61342.61342.61342.61342.61342.6134
C22.00923.48003.48001.09674.39833.50401.09951.09953.72373.72374.18634.1863
C32.00923.48003.48003.50401.09674.39834.18634.18631.09951.09953.72373.7237
C42.00923.48003.48004.39833.50401.09673.72373.72374.18634.18631.09951.0995
H52.62781.09673.50404.39834.55144.55141.77551.77553.54863.54865.04585.0458
H62.62784.39831.09673.50404.55144.55145.04585.04581.77551.77553.54863.5486
H72.62783.50404.39831.09674.55144.55143.54863.54865.04585.04581.77551.7755
H82.61341.09954.18633.72371.77555.04583.54861.76304.26134.61164.26134.6116
H92.61341.09954.18633.72371.77555.04583.54861.76304.61164.26134.61164.2613
H102.61343.72371.09954.18633.54861.77555.04584.26134.61161.76304.26134.6116
H112.61343.72371.09954.18633.54861.77555.04584.61164.26131.76304.61164.2613
H122.61344.18633.72371.09955.04583.54861.77554.26134.61164.26134.61161.7630
H132.61344.18633.72371.09955.04583.54861.77554.61164.26134.61164.26131.7630

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 112.208 Al1 C2 H8 111.014
Al1 C2 H9 111.014 Al1 C3 H6 112.208
Al1 C3 H10 111.014 Al1 C3 H11 111.014
Al1 C4 H7 112.208 Al1 C4 H12 111.014
Al1 C4 H13 111.014 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.888 H5 C2 H9 107.888
H6 C3 H10 107.888 H6 C3 H11 107.888
H7 C4 H12 107.888 H7 C4 H13 107.888
H8 C2 H9 106.592 H10 C3 H11 106.592
H12 C4 H13 106.592
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability