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 | -487.552680 |
Energy at 298.15K | -487.559556 |
HF Energy | -487.306685 |
Nuclear repulsion energy | 77.581138 |
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 | 1959 | 1902 | ||||
2 | Ag | 1546 | 1502 | ||||
3 | Ag | 750 | 729 | ||||
4 | Ag | 378 | 367 | ||||
5 | Au | 427 | 414 | ||||
6 | B1g | 1967 | 1910 | ||||
7 | B1g | 472 | 458 | ||||
8 | B1u | 1281 | 1244 | ||||
9 | B1u | 638 | 619 | ||||
10 | B2g | 1407 | 1366 | ||||
11 | B2g | 490 | 476 | ||||
12 | B2u | 1972 | 1916 | ||||
13 | B2u | 861 | 836 | ||||
14 | B2u | 215 | 209 | ||||
15 | B3g | 770 | 748 | ||||
16 | B3u | 1951 | 1895 | ||||
17 | B3u | 1496 | 1452 | ||||
18 | B3u | 706 | 685 |
A | B | C |
---|---|---|
1.55769 | 0.15106 | 0.14392 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 1.312 | 0.000 | 0.000 |
Al2 | -1.312 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 1.145 |
H4 | 0.000 | 0.000 | -1.145 |
H5 | 1.997 | 1.424 | 0.000 |
H6 | 1.997 | -1.424 | 0.000 |
H7 | -1.997 | 1.424 | 0.000 |
H8 | -1.997 | -1.424 | 0.000 |
Al1 | Al2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Al1 | 2.6238 | 1.7413 | 1.7413 | 1.5807 | 1.5807 | 3.6027 | 3.6027 | Al2 | 2.6238 | 1.7413 | 1.7413 | 3.6027 | 3.6027 | 1.5807 | 1.5807 | H3 | 1.7413 | 1.7413 | 2.2901 | 2.7072 | 2.7072 | 2.7072 | 2.7072 | H4 | 1.7413 | 1.7413 | 2.2901 | 2.7072 | 2.7072 | 2.7072 | 2.7072 | H5 | 1.5807 | 3.6027 | 2.7072 | 2.7072 | 2.8488 | 3.9944 | 4.9063 | H6 | 1.5807 | 3.6027 | 2.7072 | 2.7072 | 2.8488 | 4.9063 | 3.9944 | H7 | 3.6027 | 1.5807 | 2.7072 | 2.7072 | 3.9944 | 4.9063 | 2.8488 | H8 | 3.6027 | 1.5807 | 2.7072 | 2.7072 | 4.9063 | 3.9944 | 2.8488 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | Al2 | H3 | 41.115 | Al1 | Al2 | H4 | 41.115 | |
Al1 | Al2 | H7 | 115.694 | Al1 | Al2 | H8 | 115.694 | |
Al1 | H3 | Al2 | 97.770 | Al1 | H4 | Al2 | 97.770 | |
Al2 | Al1 | H3 | 41.115 | Al2 | Al1 | H4 | 41.115 | |
Al2 | Al1 | H5 | 115.694 | Al2 | Al1 | H6 | 115.694 | |
H3 | Al1 | H4 | 82.230 | H3 | Al1 | H5 | 109.065 | |
H3 | Al1 | H6 | 109.065 | H3 | Al2 | H4 | 82.230 | |
H3 | Al2 | H7 | 109.065 | H3 | Al2 | H8 | 109.065 | |
H4 | Al1 | H5 | 109.065 | H4 | Al1 | H6 | 109.065 | |
H4 | Al2 | H7 | 109.065 | H4 | Al2 | H8 | 109.065 | |
H5 | Al1 | H6 | 128.613 | H7 | Al2 | H8 | 128.613 |