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

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

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/STO-3G
 hartrees
Energy at 0K-356.728151
Energy at 298.15K 
HF Energy-356.534601
Nuclear repulsion energy153.505914
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/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3527 3135 0.00      
2 A' 3344 2973 0.00      
3 A' 1772 1575 0.00      
4 A' 1563 1389 0.00      
5 A' 817 726 0.00      
6 A' 658 585 0.00      
7 A" 3513 3123 16.52      
8 A" 1776 1579 0.17      
9 A" 910 809 95.16      
10 A" 227 202 25.59      
11 A" 17 15 0.01      
12 E' 3528 3136 10.43      
12 E' 3528 3136 10.43      
13 E' 3345 2973 1.34      
13 E' 3345 2973 1.34      
14 E' 1773 1576 0.56      
14 E' 1773 1576 0.56      
15 E' 1561 1387 1.79      
15 E' 1561 1387 1.79      
16 E' 964 857 136.74      
16 E' 964 857 136.74      
17 E' 835 742 4.78      
17 E' 835 742 4.78      
18 E' 216 192 11.86      
18 E' 216 192 11.86      
19 E" 3513 3123 0.00      
19 E" 3513 3123 0.00      
20 E" 1773 1576 0.00      
20 E" 1773 1576 0.00      
21 E" 778 692 0.00      
21 E" 778 692 0.00      
22 E" 20i 18i 0.00      
22 E" 20i 18i 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 27326.7 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 24290.7 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/STO-3G
ABC
0.17282 0.17282 0.09077

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 1.913 0.000
C3 -1.657 -0.956 0.000
C4 1.657 -0.956 0.000
H5 -1.010 2.350 0.000
H6 -1.530 -2.049 0.000
H7 2.540 -0.300 0.000
H8 0.523 2.321 0.880
H9 0.523 2.321 -0.880
H10 -2.271 -0.708 0.880
H11 -2.271 -0.708 -0.880
H12 1.749 -1.613 0.880
H13 1.749 -1.613 -0.880

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.91281.91281.91282.55762.55762.55762.53662.53662.53662.53662.53662.5366
C21.91283.31313.31311.10034.24743.36891.10171.10173.57793.57794.03294.0329
C31.91283.31313.31313.36891.10034.24744.03294.03291.10171.10173.57793.5779
C41.91283.31313.31314.24743.36891.10033.57793.57794.03294.03291.10171.1017
H52.55761.10033.36894.24744.42984.42981.76721.76723.42273.42274.90794.9079
H62.55764.24741.10033.36894.42984.42984.90794.90791.76721.76723.42273.4227
H72.55763.36894.24741.10034.42984.42983.42273.42274.90794.90791.76721.7672
H82.53661.10174.03293.57791.76724.90793.42271.75954.12084.48074.12084.4807
H92.53661.10174.03293.57791.76724.90793.42271.75954.48074.12084.48074.1208
H102.53663.57791.10174.03293.42271.76724.90794.12084.48071.75954.12084.4807
H112.53663.57791.10174.03293.42271.76724.90794.48074.12081.75954.48074.1208
H122.53664.03293.57791.10174.90793.42271.76724.12084.48074.12084.48071.7595
H132.53664.03293.57791.10174.90793.42271.76724.48074.12084.48074.12081.7595

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 113.400 Al1 C2 H8 111.748
Al1 C2 H9 111.748 Al1 C3 H6 113.400
Al1 C3 H10 111.748 Al1 C3 H11 111.748
Al1 C4 H7 113.400 Al1 C4 H12 111.748
Al1 C4 H13 111.748 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 106.751 H5 C2 H9 106.751
H6 C3 H10 106.751 H6 C3 H11 106.751
H7 C4 H12 106.751 H7 C4 H13 106.751
H8 C2 H9 105.983 H10 C3 H11 105.983
H12 C4 H13 105.983
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability