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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 | -3850.427354 |
| Energy at 298.15K | -3850.434780 |
| HF Energy | -3849.948898 |
| Nuclear repulsion energy | 297.095391 |
| 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 | 2044 | 1967 | ||||
| 2 | Ag | 1556 | 1498 | ||||
| 3 | Ag | 752 | 724 | ||||
| 4 | Ag | 241 | 232 | ||||
| 5 | Au | 458 | 440 | ||||
| 6 | B1g | 2051 | 1974 | ||||
| 7 | B1g | 474 | 456 | ||||
| 8 | B1u | 1281 | 1233 | ||||
| 9 | B1u | 653 | 629 | ||||
| 10 | B2g | 1342 | 1292 | ||||
| 11 | B2g | 410 | 395 | ||||
| 12 | B2u | 2056 | 1979 | ||||
| 13 | B2u | 788 | 759 | ||||
| 14 | B2u | 220 | 212 | ||||
| 15 | B3g | 768 | 739 | ||||
| 16 | B3u | 2037 | 1961 | ||||
| 17 | B3u | 1382 | 1330 | ||||
| 18 | B3u | 698 | 672 |
| A | B | C |
|---|---|---|
| 1.57641 | 0.06734 | 0.06596 |
Point Group is D2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ga1 | 1.298 | 0.000 | 0.000 |
| Ga2 | -1.298 | 0.000 | 0.000 |
| H3 | 0.000 | 0.000 | 1.167 |
| H4 | 0.000 | 0.000 | -1.167 |
| H5 | 1.949 | 1.404 | 0.000 |
| H6 | 1.949 | -1.404 | 0.000 |
| H7 | -1.949 | 1.404 | 0.000 |
| H8 | -1.949 | -1.404 | 0.000 |
| Ga1 | Ga2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ga1 | 2.5963 | 1.7457 | 1.7457 | 1.5475 | 1.5475 | 3.5374 | 3.5374 | Ga2 | 2.5963 | 1.7457 | 1.7457 | 3.5374 | 3.5374 | 1.5475 | 1.5475 | H3 | 1.7457 | 1.7457 | 2.3344 | 2.6704 | 2.6704 | 2.6704 | 2.6704 | H4 | 1.7457 | 1.7457 | 2.3344 | 2.6704 | 2.6704 | 2.6704 | 2.6704 | H5 | 1.5475 | 3.5374 | 2.6704 | 2.6704 | 2.8082 | 3.8973 | 4.8036 | H6 | 1.5475 | 3.5374 | 2.6704 | 2.6704 | 2.8082 | 4.8036 | 3.8973 | H7 | 3.5374 | 1.5475 | 2.6704 | 2.6704 | 3.8973 | 4.8036 | 2.8082 | H8 | 3.5374 | 1.5475 | 2.6704 | 2.6704 | 4.8036 | 3.8973 | 2.8082 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ga1 | Ga2 | H3 | 41.960 | Ga1 | Ga2 | H4 | 41.960 | |
| Ga1 | Ga2 | H7 | 114.858 | Ga1 | Ga2 | H8 | 114.858 | |
| Ga1 | H3 | Ga2 | 96.080 | Ga1 | H4 | Ga2 | 96.080 | |
| Ga2 | Ga1 | H3 | 41.960 | Ga2 | Ga1 | H4 | 41.960 | |
| Ga2 | Ga1 | H5 | 114.858 | Ga2 | Ga1 | H6 | 114.858 | |
| H3 | Ga1 | H4 | 83.920 | H3 | Ga1 | H5 | 108.216 | |
| H3 | Ga1 | H6 | 108.216 | H3 | Ga2 | H4 | 83.920 | |
| H3 | Ga2 | H7 | 108.216 | H3 | Ga2 | H8 | 108.216 | |
| H4 | Ga1 | H5 | 108.216 | H4 | Ga1 | H6 | 108.216 | |
| H4 | Ga2 | H7 | 108.216 | H4 | Ga2 | H8 | 108.216 | |
| H5 | Ga1 | H6 | 130.284 | H7 | Ga2 | H8 | 130.284 |