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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-359.199867
Energy at 298.15K-359.207584
HF Energy-358.859278
Nuclear repulsion energy149.836294
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' 3130 2967 0.00      
2 A' 3039 2881 0.00      
3 A' 1553 1472 0.00      
4 A' 1352 1282 0.00      
5 A' 644 611 0.00      
6 A' 528 501 0.00      
7 A" 3101 2940 46.61      
8 A" 1558 1477 4.45      
9 A" 802 760 143.14      
10 A" 191 181 6.65      
11 A" 50 47 0.02      
12 E' 3131 2968 27.44      
12 E' 3131 2968 27.44      
13 E' 3038 2880 6.25      
13 E' 3038 2880 6.25      
14 E' 1551 1471 0.51      
14 E' 1551 1471 0.51      
15 E' 1349 1279 42.81      
15 E' 1349 1279 42.81      
16 E' 829 786 175.23      
16 E' 829 786 175.23      
17 E' 670 635 13.35      
17 E' 670 635 13.35      
18 E' 175 166 2.87      
18 E' 175 166 2.87      
19 E" 3102 2940 0.00      
19 E" 3102 2940 0.00      
20 E" 1556 1475 0.00      
20 E" 1556 1475 0.00      
21 E" 623 591 0.00      
21 E" 623 591 0.00      
22 E" 31 30 0.00      
22 E" 31 30 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 24027.9 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 22778.4 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
0.16304 0.16304 0.08541

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 1.980 0.000
C3 -1.715 -0.990 0.000
C4 1.715 -0.990 0.000
H5 -1.012 2.404 0.000
H6 -1.576 -2.079 0.000
H7 2.588 -0.325 0.000
H8 0.531 2.370 0.882
H9 0.531 2.370 -0.882
H10 -2.318 -0.725 0.882
H11 -2.318 -0.725 -0.882
H12 1.787 -1.644 0.882
H13 1.787 -1.644 -0.882

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.98011.98011.98012.60822.60822.60822.58372.58372.58372.58372.58372.5837
C21.98013.42973.42971.09744.35383.46571.10071.10073.67013.67014.13634.1363
C31.98013.42973.42973.46571.09744.35384.13634.13631.10071.10073.67013.6701
C41.98013.42973.42974.35383.46571.09743.67013.67014.13634.13631.10071.1007
H52.60821.09743.46574.35384.51764.51761.77761.77763.50333.50335.00035.0003
H62.60824.35381.09743.46574.51764.51765.00035.00031.77761.77763.50333.5033
H72.60823.46574.35381.09744.51764.51763.50333.50335.00035.00031.77761.7776
H82.58371.10074.13633.67011.77765.00033.50331.76424.20634.56134.20634.5613
H92.58371.10074.13633.67011.77765.00033.50331.76424.56134.20634.56134.2063
H102.58373.67011.10074.13633.50331.77765.00034.20634.56131.76424.20634.5613
H112.58373.67011.10074.13633.50331.77765.00034.56134.20631.76424.56134.2063
H122.58374.13633.67011.10075.00033.50331.77764.20634.56134.20634.56131.7642
H132.58374.13633.67011.10075.00033.50331.77764.56134.20634.56134.20631.7642

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 112.707 Al1 C2 H8 110.736
Al1 C2 H9 110.736 Al1 C3 H6 112.707
Al1 C3 H10 110.736 Al1 C3 H11 110.736
Al1 C4 H7 112.707 Al1 C4 H12 110.736
Al1 C4 H13 110.736 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.940 H5 C2 H9 107.940
H6 C3 H10 107.940 H6 C3 H11 107.940
H7 C4 H12 107.940 H7 C4 H13 107.940
H8 C2 H9 106.531 H10 C3 H11 106.531
H12 C4 H13 106.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability