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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-359.171149
Energy at 298.15K 
HF Energy-358.808828
Nuclear repulsion energy147.724250
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 MP4/3-21G
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' 3074 2982        
2 A' 2989 2899        
3 A' 1531 1484        
4 A' 1354 1313        
5 A' 670 649        
6 A' 508 493        
7 A" 3050 2958        
8 A" 1535 1488        
9 A" 819 794        
10 A" 189 184        
11 A" 46 45        
12 E' 3075 2982        
12 E' 3075 2982        
13 E' 2988 2897        
13 E' 2988 2897        
14 E' 1530 1484        
14 E' 1530 1484        
15 E' 1347 1306        
15 E' 1347 1306        
16 E' 836 811        
16 E' 835 810        
17 E' 656 636        
17 E' 656 636        
18 E' 169 164        
18 E' 167 162        
19 E" 3049 2957        
19 E" 3049 2957        
20 E" 1532 1486        
20 E" 1532 1486        
21 E" 655 635        
21 E" 655 635        
22 E" 30 29        
22 E" 16i 15i        

Unscaled Zero Point Vibrational Energy (zpe) 23723.7 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 23007.2 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 MP4/3-21G
ABC
0.15779 0.15779 0.08255

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 2.016 0.000
C3 -1.746 -1.008 0.000
C4 1.746 -1.008 0.000
H5 -1.020 2.433 0.000
H6 -1.597 -2.099 0.000
H7 2.616 -0.333 0.000
H8 0.527 2.414 0.885
H9 0.527 2.414 -0.885
H10 -2.354 -0.750 0.885
H11 -2.354 -0.750 -0.885
H12 1.827 -1.664 0.885
H13 1.827 -1.664 -0.885

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al12.01562.01562.01562.63762.63762.63762.62442.62442.62442.62442.62442.6244
C22.01563.49113.49111.10154.41383.51611.10431.10433.73833.73834.20194.2019
C32.01563.49113.49113.51611.10154.41384.20194.20191.10431.10433.73833.7383
C42.01563.49113.49114.41383.51611.10153.73833.73834.20194.20191.10431.1043
H52.63761.10153.51614.41384.56844.56841.78211.78213.56303.56305.06595.0659
H62.63764.41381.10153.51614.56844.56845.06595.06591.78211.78213.56303.5630
H72.63763.51614.41381.10154.56844.56843.56303.56305.06595.06591.78211.7821
H82.62441.10434.20193.73831.78215.06593.56301.76974.27954.63104.27954.6310
H92.62441.10434.20193.73831.78215.06593.56301.76974.63104.27954.63104.2795
H102.62443.73831.10434.20193.56301.78215.06594.27954.63101.76974.27954.6310
H112.62443.73831.10434.20193.56301.78215.06594.63104.27951.76974.63104.2795
H122.62444.20193.73831.10435.06593.56301.78214.27954.63104.27954.63101.7697
H132.62444.20193.73831.10435.06593.56301.78214.63104.27954.63104.27951.7697

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 112.245 Al1 C2 H8 111.141
Al1 C2 H9 111.141 Al1 C3 H6 112.244
Al1 C3 H10 111.141 Al1 C3 H11 111.141
Al1 C4 H7 112.244 Al1 C4 H12 111.141
Al1 C4 H13 111.141 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.778 H5 C2 H9 107.778
H6 C3 H10 107.778 H6 C3 H11 107.778
H7 C4 H12 107.778 H7 C4 H13 107.778
H8 C2 H9 106.500 H10 C3 H11 106.500
H12 C4 H13 106.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability