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 |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -487.549413 |
Energy at 298.15K | -487.556303 |
HF Energy | -487.306688 |
Nuclear repulsion energy | 77.631683 |
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 | 1970 | 1922 | ||||
2 | Ag | 1553 | 1514 | ||||
3 | Ag | 754 | 736 | ||||
4 | Ag | 379 | 370 | ||||
5 | Au | 428 | 418 | ||||
6 | B1g | 1979 | 1930 | ||||
7 | B1g | 473 | 461 | ||||
8 | B1u | 1286 | 1254 | ||||
9 | B1u | 641 | 625 | ||||
10 | B2g | 1414 | 1379 | ||||
11 | B2g | 492 | 480 | ||||
12 | B2u | 1984 | 1935 | ||||
13 | B2u | 865 | 843 | ||||
14 | B2u | 215 | 210 | ||||
15 | B3g | 773 | 754 | ||||
16 | B3u | 1963 | 1914 | ||||
17 | B3u | 1502 | 1464 | ||||
18 | B3u | 709 | 691 |
A | B | C |
---|---|---|
1.56052 | 0.15122 | 0.14407 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 1.311 | 0.000 | 0.000 |
Al2 | -1.311 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 1.144 |
H4 | 0.000 | 0.000 | -1.144 |
H5 | 1.995 | 1.423 | 0.000 |
H6 | 1.995 | -1.423 | 0.000 |
H7 | -1.995 | 1.423 | 0.000 |
H8 | -1.995 | -1.423 | 0.000 |
Al1 | Al2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Al1 | 2.6226 | 1.7401 | 1.7401 | 1.5791 | 1.5791 | 3.6000 | 3.6000 | Al2 | 2.6226 | 1.7401 | 1.7401 | 3.6000 | 3.6000 | 1.5791 | 1.5791 | H3 | 1.7401 | 1.7401 | 2.2878 | 2.7048 | 2.7048 | 2.7048 | 2.7048 | H4 | 1.7401 | 1.7401 | 2.2878 | 2.7048 | 2.7048 | 2.7048 | 2.7048 | H5 | 1.5791 | 3.6000 | 2.7048 | 2.7048 | 2.8463 | 3.9910 | 4.9020 | H6 | 1.5791 | 3.6000 | 2.7048 | 2.7048 | 2.8463 | 4.9020 | 3.9910 | H7 | 3.6000 | 1.5791 | 2.7048 | 2.7048 | 3.9910 | 4.9020 | 2.8463 | H8 | 3.6000 | 1.5791 | 2.7048 | 2.7048 | 4.9020 | 3.9910 | 2.8463 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | Al2 | H3 | 41.100 | Al1 | Al2 | H4 | 41.100 | |
Al1 | Al2 | H7 | 115.676 | Al1 | Al2 | H8 | 115.676 | |
Al1 | H3 | Al2 | 97.800 | Al1 | H4 | Al2 | 97.800 | |
Al2 | Al1 | H3 | 41.100 | Al2 | Al1 | H4 | 41.100 | |
Al2 | Al1 | H5 | 115.676 | Al2 | Al1 | H6 | 115.676 | |
H3 | Al1 | H4 | 82.200 | H3 | Al1 | H5 | 109.057 | |
H3 | Al1 | H6 | 109.057 | H3 | Al2 | H4 | 82.200 | |
H3 | Al2 | H7 | 109.057 | H3 | Al2 | H8 | 109.057 | |
H4 | Al1 | H5 | 109.057 | H4 | Al1 | H6 | 109.057 | |
H4 | Al2 | H7 | 109.057 | H4 | Al2 | H8 | 109.057 | |
H5 | Al1 | H6 | 128.648 | H7 | Al2 | H8 | 128.648 |