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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 | -3846.189991 |
| Energy at 298.15K | -3846.197546 |
| HF Energy | -3845.927168 |
| Nuclear repulsion energy | 299.756534 |
| 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 | 2035 | 2035 | ||||
| 2 | Ag | 1597 | 1597 | ||||
| 3 | Ag | 741 | 741 | ||||
| 4 | Ag | 243 | 243 | ||||
| 5 | Au | 477 | 477 | ||||
| 6 | B1g | 2038 | 2038 | ||||
| 7 | B1g | 501 | 501 | ||||
| 8 | B1u | 1382 | 1382 | ||||
| 9 | B1u | 670 | 670 | ||||
| 10 | B2g | 1446 | 1446 | ||||
| 11 | B2g | 464 | 464 | ||||
| 12 | B2u | 2044 | 2044 | ||||
| 13 | B2u | 811 | 811 | ||||
| 14 | B2u | 238 | 238 | ||||
| 15 | B3g | 809 | 809 | ||||
| 16 | B3u | 2030 | 2030 | ||||
| 17 | B3u | 1475 | 1475 | ||||
| 18 | B3u | 683 | 683 |
| A | B | C |
|---|---|---|
| 1.55921 | 0.06906 | 0.06760 |
Point Group is D2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ga1 | 1.281 | 0.000 | 0.000 |
| Ga2 | -1.281 | 0.000 | 0.000 |
| H3 | 0.000 | 0.000 | 1.172 |
| H4 | 0.000 | 0.000 | -1.172 |
| H5 | 1.938 | 1.413 | 0.000 |
| H6 | 1.938 | -1.413 | 0.000 |
| H7 | -1.938 | 1.413 | 0.000 |
| H8 | -1.938 | -1.413 | 0.000 |
| Ga1 | Ga2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ga1 | 2.5620 | 1.7360 | 1.7360 | 1.5580 | 1.5580 | 3.5154 | 3.5154 | Ga2 | 2.5620 | 1.7360 | 1.7360 | 3.5154 | 3.5154 | 1.5580 | 1.5580 | H3 | 1.7360 | 1.7360 | 2.3433 | 2.6692 | 2.6692 | 2.6692 | 2.6692 | H4 | 1.7360 | 1.7360 | 2.3433 | 2.6692 | 2.6692 | 2.6692 | 2.6692 | H5 | 1.5580 | 3.5154 | 2.6692 | 2.6692 | 2.8253 | 3.8763 | 4.7966 | H6 | 1.5580 | 3.5154 | 2.6692 | 2.6692 | 2.8253 | 4.7966 | 3.8763 | H7 | 3.5154 | 1.5580 | 2.6692 | 2.6692 | 3.8763 | 4.7966 | 2.8253 | H8 | 3.5154 | 1.5580 | 2.6692 | 2.6692 | 4.7966 | 3.8763 | 2.8253 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ga1 | Ga2 | H3 | 42.448 | Ga1 | Ga2 | H4 | 42.448 | |
| Ga1 | Ga2 | H7 | 114.948 | Ga1 | Ga2 | H8 | 114.948 | |
| Ga1 | H3 | Ga2 | 95.104 | Ga1 | H4 | Ga2 | 95.104 | |
| Ga2 | Ga1 | H3 | 42.448 | Ga2 | Ga1 | H4 | 42.448 | |
| Ga2 | Ga1 | H5 | 114.948 | Ga2 | Ga1 | H6 | 114.948 | |
| H3 | Ga1 | H4 | 84.896 | H3 | Ga1 | H5 | 108.134 | |
| H3 | Ga1 | H6 | 108.134 | H3 | Ga2 | H4 | 84.896 | |
| H3 | Ga2 | H7 | 108.134 | H3 | Ga2 | H8 | 108.134 | |
| H4 | Ga1 | H5 | 108.134 | H4 | Ga1 | H6 | 108.134 | |
| H4 | Ga2 | H7 | 108.134 | H4 | Ga2 | H8 | 108.134 | |
| H5 | Ga1 | H6 | 130.104 | H7 | Ga2 | H8 | 130.104 |