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

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-361.272264
Energy at 298.15K-361.279856
HF Energy-360.754325
Nuclear repulsion energy150.527636
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 MP3=FULL/6-31G*
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' 3171 2976 0.00      
2 A' 3077 2887 0.00      
3 A' 1513 1419 0.00      
4 A' 1325 1243 0.00      
5 A' 625 586 0.00      
6 A' 527 495 0.00      
7 A" 3147 2953 47.95      
8 A" 1516 1423 6.45      
9 A" 771 723 126.00      
10 A" 189 177 7.72      
11 A" 47 45 0.02      
12 E' 3172 2976 27.63      
12 E' 3172 2976 27.63      
13 E' 3076 2886 8.59      
13 E' 3076 2886 8.59      
14 E' 1512 1418 1.06      
14 E' 1512 1418 1.06      
15 E' 1321 1239 41.80      
15 E' 1321 1239 41.80      
16 E' 807 757 168.84      
16 E' 807 757 168.84      
17 E' 664 623 12.18      
17 E' 664 623 12.18      
18 E' 171 161 3.72      
18 E' 171 161 3.72      
19 E" 3147 2953 0.00      
19 E" 3147 2953 0.00      
20 E" 1515 1421 0.00      
20 E" 1515 1421 0.00      
21 E" 595 558 0.00      
21 E" 595 558 0.00      
22 E" 31 29 0.00      
22 E" 31 29 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 23963.9 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 22485.3 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 MP3=FULL/6-31G*
ABC
0.16468 0.16468 0.08625

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 1.968 0.000
C3 -1.705 -0.984 0.000
C4 1.705 -0.984 0.000
H5 -1.007 2.399 0.000
H6 -1.575 -2.071 0.000
H7 2.581 -0.328 0.000
H8 0.528 2.365 0.877
H9 0.528 2.365 -0.877
H10 -2.312 -0.725 0.877
H11 -2.312 -0.725 -0.877
H12 1.784 -1.640 0.877
H13 1.784 -1.640 -0.877

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.96841.96841.96842.60192.60192.60192.57692.57692.57692.57692.57692.5769
C21.96843.40943.40941.09494.33583.45471.09741.09743.65653.65654.11954.1195
C31.96843.40943.40943.45471.09494.33584.11954.11951.09741.09743.65653.6565
C41.96843.40943.40944.33583.45471.09493.65653.65654.11954.11951.09741.0974
H52.60191.09493.45474.33584.50664.50661.76761.76763.49793.49794.98704.9870
H62.60194.33581.09493.45474.50664.50664.98704.98701.76761.76763.49793.4979
H72.60193.45474.33581.09494.50664.50663.49793.49794.98704.98701.76761.7676
H82.57691.09744.11953.65651.76764.98703.49791.75314.19714.54854.19714.5485
H92.57691.09744.11953.65651.76764.98703.49791.75314.54854.19714.54854.1971
H102.57693.65651.09744.11953.49791.76764.98704.19714.54851.75314.19714.5485
H112.57693.65651.09744.11953.49791.76764.98704.54854.19711.75314.54854.1971
H122.57694.11953.65651.09744.98703.49791.76764.19714.54854.19714.54851.7531
H132.57694.11953.65651.09744.98703.49791.76764.54854.19714.54854.19711.7531

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 113.174 Al1 C2 H8 111.185
Al1 C2 H9 111.185 Al1 C3 H6 113.174
Al1 C3 H10 111.185 Al1 C3 H11 111.185
Al1 C4 H7 113.174 Al1 C4 H12 111.185
Al1 C4 H13 111.185 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.461 H5 C2 H9 107.461
H6 C3 H10 107.461 H6 C3 H11 107.461
H7 C4 H12 107.461 H7 C4 H13 107.461
H8 C2 H9 106.016 H10 C3 H11 106.016
H12 C4 H13 106.016
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability