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 | -487.518926 |
Energy at 298.15K | -487.525816 |
HF Energy | -487.305321 |
Nuclear repulsion energy | 77.434422 |
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 | 1961 | 1896 | ||||
2 | Ag | 1550 | 1499 | ||||
3 | Ag | 759 | 734 | ||||
4 | Ag | 383 | 370 | ||||
5 | Au | 427 | 413 | ||||
6 | B1g | 1974 | 1908 | ||||
7 | B1g | 475 | 460 | ||||
8 | B1u | 1283 | 1241 | ||||
9 | B1u | 646 | 625 | ||||
10 | B2g | 1408 | 1362 | ||||
11 | B2g | 488 | 472 | ||||
12 | B2u | 1979 | 1914 | ||||
13 | B2u | 865 | 836 | ||||
14 | B2u | 218 | 211 | ||||
15 | B3g | 770 | 745 | ||||
16 | B3u | 1955 | 1891 | ||||
17 | B3u | 1492 | 1442 | ||||
18 | B3u | 715 | 692 |
A | B | C |
---|---|---|
1.56083 | 0.15017 | 0.14319 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 1.316 | 0.000 | 0.000 |
Al2 | -1.316 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 1.150 |
H4 | 0.000 | 0.000 | -1.150 |
H5 | 2.003 | 1.421 | 0.000 |
H6 | 2.003 | -1.421 | 0.000 |
H7 | -2.003 | 1.421 | 0.000 |
H8 | -2.003 | -1.421 | 0.000 |
Al1 | Al2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Al1 | 2.6314 | 1.7474 | 1.7474 | 1.5782 | 1.5782 | 3.6102 | 3.6102 | Al2 | 2.6314 | 1.7474 | 1.7474 | 3.6102 | 3.6102 | 1.5782 | 1.5782 | H3 | 1.7474 | 1.7474 | 2.2999 | 2.7117 | 2.7117 | 2.7117 | 2.7117 | H4 | 1.7474 | 1.7474 | 2.2999 | 2.7117 | 2.7117 | 2.7117 | 2.7117 | H5 | 1.5782 | 3.6102 | 2.7117 | 2.7117 | 2.8411 | 4.0065 | 4.9116 | H6 | 1.5782 | 3.6102 | 2.7117 | 2.7117 | 2.8411 | 4.9116 | 4.0065 | H7 | 3.6102 | 1.5782 | 2.7117 | 2.7117 | 4.0065 | 4.9116 | 2.8411 | H8 | 3.6102 | 1.5782 | 2.7117 | 2.7117 | 4.9116 | 4.0065 | 2.8411 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | Al2 | H3 | 41.154 | Al1 | Al2 | H4 | 41.154 | |
Al1 | Al2 | H7 | 115.826 | Al1 | Al2 | H8 | 115.826 | |
Al1 | H3 | Al2 | 97.692 | Al1 | H4 | Al2 | 97.692 | |
Al2 | Al1 | H3 | 41.154 | Al2 | Al1 | H4 | 41.154 | |
Al2 | Al1 | H5 | 115.826 | Al2 | Al1 | H6 | 115.826 | |
H3 | Al1 | H4 | 82.308 | H3 | Al1 | H5 | 109.148 | |
H3 | Al1 | H6 | 109.148 | H3 | Al2 | H4 | 82.308 | |
H3 | Al2 | H7 | 109.148 | H3 | Al2 | H8 | 109.148 | |
H4 | Al1 | H5 | 109.148 | H4 | Al1 | H6 | 109.148 | |
H4 | Al2 | H7 | 109.148 | H4 | Al2 | H8 | 109.148 | |
H5 | Al1 | H6 | 128.347 | H7 | Al2 | H8 | 128.347 |