Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -3225.800392 |
Energy at 298.15K | -3225.800551 |
HF Energy | -3225.434720 |
Nuclear repulsion energy | 1081.668153 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 495 | 481 | 0.00 | |||
2 | Ag | 313 | 305 | 0.00 | |||
3 | Ag | 215 | 209 | 0.00 | |||
4 | Ag | 91 | 89 | 0.00 | |||
5 | Au | 61 | 59 | 0.00 | |||
6 | B1g | 596 | 580 | 0.00 | |||
7 | B1g | 103 | 100 | 0.00 | |||
8 | B1u | 366 | 356 | 186.37 | |||
9 | B1u | 121 | 118 | 20.30 | |||
10 | B2g | 241 | 234 | 0.00 | |||
11 | B2g | 151 | 147 | 0.00 | |||
12 | B2u | 607 | 591 | 262.94 | |||
13 | B2u | 170 | 165 | 24.77 | |||
14 | B2u | 23 | 22 | 0.55 | |||
15 | B3g | 119 | 115 | 0.00 | |||
16 | B3u | 455 | 443 | 386.50 | |||
17 | B3u | 297 | 288 | 108.94 | |||
18 | B3u | 131 | 128 | 33.01 |
A | B | C |
---|---|---|
0.02386 | 0.01175 | 0.00954 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 1.762 | 0.000 | 0.000 |
Al2 | -1.762 | 0.000 | 0.000 |
Cl3 | 0.000 | 0.000 | 1.634 |
Cl4 | 0.000 | 0.000 | -1.634 |
Cl5 | 2.779 | 1.927 | 0.000 |
Cl6 | 2.779 | -1.927 | 0.000 |
Cl7 | -2.779 | 1.927 | 0.000 |
Cl8 | -2.779 | -1.927 | 0.000 |
Al1 | Al2 | Cl3 | Cl4 | Cl5 | Cl6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
Al1 | 3.5238 | 2.4033 | 2.4033 | 2.1791 | 2.1791 | 4.9326 | 4.9326 | Al2 | 3.5238 | 2.4033 | 2.4033 | 4.9326 | 4.9326 | 2.1791 | 2.1791 | Cl3 | 2.4033 | 2.4033 | 3.2690 | 3.7559 | 3.7559 | 3.7559 | 3.7559 | Cl4 | 2.4033 | 2.4033 | 3.2690 | 3.7559 | 3.7559 | 3.7559 | 3.7559 | Cl5 | 2.1791 | 4.9326 | 3.7559 | 3.7559 | 3.8549 | 5.5571 | 6.7632 | Cl6 | 2.1791 | 4.9326 | 3.7559 | 3.7559 | 3.8549 | 6.7632 | 5.5571 | Cl7 | 4.9326 | 2.1791 | 3.7559 | 3.7559 | 5.5571 | 6.7632 | 3.8549 | Cl8 | 4.9326 | 2.1791 | 3.7559 | 3.7559 | 6.7632 | 5.5571 | 3.8549 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | Cl3 | Al2 | 94.297 | Al1 | Cl4 | Al2 | 94.297 | |
Cl3 | Al1 | Cl4 | 85.703 | Cl3 | Al1 | Cl5 | 110.000 | |
Cl3 | Al1 | Cl6 | 110.000 | Cl3 | Al2 | Cl4 | 85.703 | |
Cl3 | Al2 | Cl7 | 110.000 | Cl3 | Al2 | Cl8 | 110.000 | |
Cl4 | Al1 | Cl5 | 110.000 | Cl4 | Al1 | Cl6 | 110.000 | |
Cl4 | Al2 | Cl7 | 110.000 | Cl4 | Al2 | Cl8 | 110.000 | |
Cl5 | Al1 | Cl6 | 124.381 | Cl7 | Al2 | Cl8 | 124.381 |