return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

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

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/6-31+G**
 hartrees
Energy at 0K-361.362023
Energy at 298.15K-361.369671
HF Energy-360.774296
Nuclear repulsion energy150.801782
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/6-31+G**
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' 3202 2983 0.00      
2 A' 3101 2889 0.00      
3 A' 1500 1397 0.00      
4 A' 1299 1210 0.00      
5 A' 617 575 0.00      
6 A' 526 490 0.00      
7 A" 3179 2962 54.59      
8 A" 1498 1396 9.50      
9 A" 744 693 91.50      
10 A" 189 176 10.75      
11 A" 63 59 0.08      
12 E' 3203 2984 32.62      
12 E' 3203 2984 32.62      
13 E' 3100 2888 20.52      
13 E' 3100 2888 20.52      
14 E' 1497 1394 1.48      
14 E' 1497 1394 1.48      
15 E' 1296 1207 45.35      
15 E' 1296 1207 45.35      
16 E' 791 737 150.93      
16 E' 791 737 150.93      
17 E' 662 616 16.95      
17 E' 662 616 16.95      
18 E' 170 158 6.07      
18 E' 170 158 6.07      
19 E" 3179 2962 0.00      
19 E" 3179 2962 0.00      
20 E" 1498 1395 0.00      
20 E" 1498 1395 0.00      
21 E" 574 535 0.00      
21 E" 574 535 0.00      
22 E" 48 45 0.00      
22 E" 48 45 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 23974.8 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 22335.0 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/6-31+G**
ABC
0.16508 0.16508 0.08644

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 1.967 0.000
C3 -1.704 -0.984 0.000
C4 1.704 -0.984 0.000
H5 -1.002 2.394 0.000
H6 -1.573 -2.065 0.000
H7 2.575 -0.329 0.000
H8 0.526 2.360 0.873
H9 0.526 2.360 -0.873
H10 -2.307 -0.724 0.873
H11 -2.307 -0.724 -0.873
H12 1.780 -1.635 0.873
H13 1.780 -1.635 -0.873

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.96711.96711.96712.59582.59582.59582.57032.57032.57032.57032.57032.5703
C21.96713.40713.40711.08964.32823.45001.09221.09223.65033.65034.11224.1122
C31.96713.40713.40713.45001.08964.32824.11224.11221.09221.09223.65033.6503
C41.96713.40713.40714.32823.45001.08963.65033.65034.11224.11221.09221.0922
H52.59581.08963.45004.32824.49614.49611.76051.76053.49123.49124.97454.9745
H62.59584.32821.08963.45004.49614.49614.97454.97451.76051.76053.49123.4912
H72.59583.45004.32821.08964.49614.49613.49123.49124.97454.97451.76051.7605
H82.57031.09224.11223.65031.76054.97453.49121.74584.18734.53664.18734.5366
H92.57031.09224.11223.65031.76054.97453.49121.74584.53664.18734.53664.1873
H102.57033.65031.09224.11223.49121.76054.97454.18734.53661.74584.18734.5366
H112.57033.65031.09224.11223.49121.76054.97454.53664.18731.74584.53664.1873
H122.57034.11223.65031.09224.97453.49121.76054.18734.53664.18734.53661.7458
H132.57034.11223.65031.09224.97453.49121.76054.53664.18734.53664.18731.7458

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 113.093 Al1 C2 H8 111.060
Al1 C2 H9 111.060 Al1 C3 H6 113.093
Al1 C3 H10 111.060 Al1 C3 H11 111.060
Al1 C4 H7 113.093 Al1 C4 H12 111.060
Al1 C4 H13 111.060 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.590 H5 C2 H9 107.590
H6 C3 H10 107.590 H6 C3 H11 107.590
H7 C4 H12 107.590 H7 C4 H13 107.590
H8 C2 H9 106.115 H10 C3 H11 106.115
H12 C4 H13 106.115
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability