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 | -487.531252 |
Energy at 298.15K | -487.538162 |
HF Energy | -487.318557 |
Nuclear repulsion energy | 77.803824 |
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 | 1994 | 1920 | ||||
2 | Ag | 1578 | 1519 | ||||
3 | Ag | 767 | 738 | ||||
4 | Ag | 384 | 370 | ||||
5 | Au | 425 | 410 | ||||
6 | B1g | 2006 | 1932 | ||||
7 | B1g | 475 | 457 | ||||
8 | B1u | 1324 | 1275 | ||||
9 | B1u | 643 | 619 | ||||
10 | B2g | 1444 | 1391 | ||||
11 | B2g | 487 | 468 | ||||
12 | B2u | 2013 | 1938 | ||||
13 | B2u | 885 | 852 | ||||
14 | B2u | 219 | 211 | ||||
15 | B3g | 770 | 742 | ||||
16 | B3u | 1988 | 1914 | ||||
17 | B3u | 1530 | 1473 | ||||
18 | B3u | 724 | 697 |
A | B | C |
---|---|---|
1.57476 | 0.15166 | 0.14459 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 1.309 | 0.000 | 0.000 |
Al2 | -1.309 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 1.143 |
H4 | 0.000 | 0.000 | -1.143 |
H5 | 1.994 | 1.415 | 0.000 |
H6 | 1.994 | -1.415 | 0.000 |
H7 | -1.994 | 1.415 | 0.000 |
H8 | -1.994 | -1.415 | 0.000 |
Al1 | Al2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Al1 | 2.6183 | 1.7379 | 1.7379 | 1.5722 | 1.5722 | 3.5938 | 3.5938 | Al2 | 2.6183 | 1.7379 | 1.7379 | 3.5938 | 3.5938 | 1.5722 | 1.5722 | H3 | 1.7379 | 1.7379 | 2.2861 | 2.6993 | 2.6993 | 2.6993 | 2.6993 | H4 | 1.7379 | 1.7379 | 2.2861 | 2.6993 | 2.6993 | 2.6993 | 2.6993 | H5 | 1.5722 | 3.5938 | 2.6993 | 2.6993 | 2.8300 | 3.9888 | 4.8907 | H6 | 1.5722 | 3.5938 | 2.6993 | 2.6993 | 2.8300 | 4.8907 | 3.9888 | H7 | 3.5938 | 1.5722 | 2.6993 | 2.6993 | 3.9888 | 4.8907 | 2.8300 | H8 | 3.5938 | 1.5722 | 2.6993 | 2.6993 | 4.8907 | 3.9888 | 2.8300 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | Al2 | H3 | 41.125 | Al1 | Al2 | H4 | 41.125 | |
Al1 | Al2 | H7 | 115.841 | Al1 | Al2 | H8 | 115.841 | |
Al1 | H3 | Al2 | 97.750 | Al1 | H4 | Al2 | 97.750 | |
Al2 | Al1 | H3 | 41.125 | Al2 | Al1 | H4 | 41.125 | |
Al2 | Al1 | H5 | 115.841 | Al2 | Al1 | H6 | 115.841 | |
H3 | Al1 | H4 | 82.250 | H3 | Al1 | H5 | 109.167 | |
H3 | Al1 | H6 | 109.167 | H3 | Al2 | H4 | 82.250 | |
H3 | Al2 | H7 | 109.167 | H3 | Al2 | H8 | 109.167 | |
H4 | Al1 | H5 | 109.167 | H4 | Al1 | H6 | 109.167 | |
H4 | Al2 | H7 | 109.167 | H4 | Al2 | H8 | 109.167 | |
H5 | Al1 | H6 | 128.319 | H7 | Al2 | H8 | 128.319 |