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: MP2=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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-361.314518
Energy at 298.15K-361.322073
HF Energy-360.774301
Nuclear repulsion energy150.765021
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/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' 3214 3018 0.00      
2 A' 3099 2911 0.00      
3 A' 1493 1402 0.00      
4 A' 1284 1206 0.00      
5 A' 611 574 0.00      
6 A' 524 492 0.00      
7 A" 3188 2994 41.79      
8 A" 1492 1401 10.66      
9 A" 739 694 92.20      
10 A" 187 175 10.11      
11 A" 55 52 0.06      
12 E' 3214 3018 26.00      
12 E' 3214 3018 26.00      
13 E' 3099 2910 16.45      
13 E' 3099 2910 16.45      
14 E' 1490 1399 1.66      
14 E' 1490 1399 1.66      
15 E' 1281 1203 50.79      
15 E' 1281 1203 50.79      
16 E' 786 738 153.02      
16 E' 786 738 153.02      
17 E' 658 618 16.74      
17 E' 658 618 16.74      
18 E' 168 158 5.86      
18 E' 168 158 5.86      
19 E" 3189 2995 0.00      
19 E" 3189 2995 0.00      
20 E" 1491 1400 0.00      
20 E" 1491 1400 0.00      
21 E" 568 534 0.00      
21 E" 568 534 0.00      
22 E" 37 34 0.00      
22 E" 37 34 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 23922.5 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 22468.1 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/6-31+G**
ABC
0.16499 0.16499 0.08639

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=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 1.968 0.000
C3 -1.704 -0.984 0.000
C4 1.704 -0.984 0.000
H5 -1.001 2.397 0.000
H6 -1.575 -2.066 0.000
H7 2.577 -0.331 0.000
H8 0.529 2.357 0.873
H9 0.529 2.357 -0.873
H10 -2.306 -0.721 0.873
H11 -2.306 -0.721 -0.873
H12 1.777 -1.637 0.873
H13 1.777 -1.637 -0.873

Atom - Atom Distances (Å)
  Al1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
Al11.96801.96801.96802.59812.59812.59812.56882.56882.56882.56882.56882.5688
C21.96803.40863.40861.08954.33063.45361.09231.09233.64823.64824.11264.1126
C31.96803.40863.40863.45361.08954.33064.11264.11261.09231.09233.64823.6482
C41.96803.40863.40864.33063.45361.08953.64823.64824.11264.11261.09231.0923
H52.59811.08953.45364.33064.50004.50001.76191.76193.49113.49114.97544.9754
H62.59814.33061.08953.45364.50004.50004.97544.97541.76191.76193.49113.4911
H72.59813.45364.33061.08954.50004.50003.49113.49114.97544.97541.76191.7619
H82.56881.09234.11263.64821.76194.97543.49111.74584.18464.53424.18464.5342
H92.56881.09234.11263.64821.76194.97543.49111.74584.53424.18464.53424.1846
H102.56883.64821.09234.11263.49111.76194.97544.18464.53421.74584.18464.5342
H112.56883.64821.09234.11263.49111.76194.97544.53424.18461.74584.53424.1846
H122.56884.11263.64821.09234.97543.49111.76194.18464.53424.18464.53421.7458
H132.56884.11263.64821.09234.97543.49111.76194.53424.18464.53424.18461.7458

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 113.209 Al1 C2 H8 110.889
Al1 C2 H9 110.889 Al1 C3 H6 113.209
Al1 C3 H10 110.889 Al1 C3 H11 110.889
Al1 C4 H7 113.209 Al1 C4 H12 110.889
Al1 C4 H13 110.889 C2 Al1 C3 120.000
C2 Al1 C4 120.000 C3 Al1 C4 120.000
H5 C2 H8 107.714 H5 C2 H9 107.714
H6 C3 H10 107.714 H6 C3 H11 107.714
H7 C4 H12 107.714 H7 C4 H13 107.714
H8 C2 H9 106.100 H10 C3 H11 106.100
H12 C4 H13 106.100
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability