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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-361.301472
Energy at 298.15K-361.308914
HF Energy-360.775587
Nuclear repulsion energy149.658288
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/cc-pVDZ
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' 3183 3025 0.00      
2 A' 3067 2915 0.00      
3 A' 1446 1374 0.00      
4 A' 1230 1169 0.00      
5 A' 594 564 0.00      
6 A' 516 491 0.00      
7 A" 3155 2998 29.92      
8 A" 1453 1381 3.06      
9 A" 718 683 104.90      
10 A" 187 178 7.15      
11 A" 55 52 0.00      
12 E' 3183 3025 18.99      
12 E' 3183 3025 18.99      
13 E' 3066 2914 8.55      
13 E' 3066 2914 8.55      
14 E' 1444 1372 0.09      
14 E' 1444 1372 0.09      
15 E' 1226 1165 28.98      
15 E' 1226 1165 28.98      
16 E' 760 722 165.54      
16 E' 760 722 165.54      
17 E' 646 614 11.98      
17 E' 646 614 11.98      
18 E' 165 156 4.28      
18 E' 165 156 4.28      
19 E" 3155 2998 0.00      
19 E" 3155 2998 0.00      
20 E" 1449 1378 0.00      
20 E" 1449 1378 0.00      
21 E" 552 525 0.00      
21 E" 552 525 0.00      
22 E" 31 29 0.00      
22 E" 31 29 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 23478.4 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 22313.8 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/cc-pVDZ
ABC
0.16289 0.16289 0.08533

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Al1 0.000 0.000 0.000
C2 0.000 1.979 0.000
C3 -1.714 -0.989 0.000
C4 1.714 -0.989 0.000
H5 -1.008 2.425 0.000
H6 -1.596 -2.086 0.000
H7 2.604 -0.340 0.000
H8 0.540 2.370 0.882
H9 0.540 2.370 -0.882
H10 -2.322 -0.718 0.882
H11 -2.322 -0.718 -0.882
H12 1.783 -1.653 0.882
H13 1.783 -1.653 -0.882

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.97891.97891.97892.62632.62632.62632.58602.58602.58602.58602.58602.5860
C21.97893.42763.42761.10244.36673.48681.10581.10583.66663.66664.14054.1405
C31.97893.42763.42763.48681.10244.36674.14054.14051.10581.10583.66663.6666
C41.97893.42763.42764.36673.48681.10243.66663.66664.14054.14051.10581.1058
H52.62631.10243.48684.36674.54894.54891.78251.78253.51903.51905.01945.0194
H62.62634.36671.10243.48684.54894.54895.01945.01941.78251.78253.51903.5190
H72.62633.48684.36671.10244.54894.54893.51903.51905.01945.01941.78251.7825
H82.58601.10584.14053.66661.78255.01943.51901.76464.21034.56514.21034.5651
H92.58601.10584.14053.66661.78255.01943.51901.76464.56514.21034.56514.2103
H102.58603.66661.10584.14053.51901.78255.01944.21034.56511.76464.21034.5651
H112.58603.66661.10584.14053.51901.78255.01944.56514.21031.76464.56514.2103
H122.58604.14053.66661.10585.01943.51901.78254.21034.56514.21034.56511.7646
H132.58604.14053.66661.10585.01943.51901.78254.56514.21034.56514.21031.7646

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 113.876 Al1 C2 H8 110.719
Al1 C2 H9 110.719 Al1 C3 H6 113.876
Al1 C3 H10 110.719 Al1 C3 H11 110.719
Al1 C4 H7 113.876 Al1 C4 H12 110.719
Al1 C4 H13 110.719 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.646 H5 C2 H9 107.646
H6 C3 H10 107.646 H6 C3 H11 107.646
H7 C4 H12 107.646 H7 C4 H13 107.646
H8 C2 H9 105.853 H10 C3 H11 105.853
H12 C4 H13 105.853
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability