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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 | -3846.058220 |
| Energy at 298.15K | -3846.065442 |
| HF Energy | -3845.895450 |
| Nuclear repulsion energy | 293.983614 |
| 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 | 1967 | 1967 | ||||
| 2 | Ag | 1418 | 1418 | ||||
| 3 | Ag | 712 | 712 | ||||
| 4 | Ag | 223 | 223 | ||||
| 5 | Au | 456 | 456 | ||||
| 6 | B1g | 1970 | 1970 | ||||
| 7 | B1g | 479 | 479 | ||||
| 8 | B1u | 1200 | 1200 | ||||
| 9 | B1u | 642 | 642 | ||||
| 10 | B2g | 1234 | 1234 | ||||
| 11 | B2g | 398 | 398 | ||||
| 12 | B2u | 1972 | 1972 | ||||
| 13 | B2u | 751 | 751 | ||||
| 14 | B2u | 194 | 194 | ||||
| 15 | B3g | 753 | 753 | ||||
| 16 | B3u | 1960 | 1960 | ||||
| 17 | B3u | 1257 | 1257 | ||||
| 18 | B3u | 653 | 653 |
| A | B | C |
|---|---|---|
| 1.49556 | 0.06643 | 0.06506 |
Point Group is D2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ga1 | 1.306 | 0.000 | 0.000 |
| Ga2 | -1.306 | 0.000 | 0.000 |
| H3 | 0.000 | 0.000 | 1.215 |
| H4 | 0.000 | 0.000 | -1.215 |
| H5 | 1.966 | 1.434 | 0.000 |
| H6 | 1.966 | -1.434 | 0.000 |
| H7 | -1.966 | 1.434 | 0.000 |
| H8 | -1.966 | -1.434 | 0.000 |
| Ga1 | Ga2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ga1 | 2.6126 | 1.7843 | 1.7843 | 1.5788 | 1.5788 | 3.5729 | 3.5729 | Ga2 | 2.6126 | 1.7843 | 1.7843 | 3.5729 | 3.5729 | 1.5788 | 1.5788 | H3 | 1.7843 | 1.7843 | 2.4309 | 2.7203 | 2.7203 | 2.7203 | 2.7203 | H4 | 1.7843 | 1.7843 | 2.4309 | 2.7203 | 2.7203 | 2.7203 | 2.7203 | H5 | 1.5788 | 3.5729 | 2.7203 | 2.7203 | 2.8687 | 3.9320 | 4.8673 | H6 | 1.5788 | 3.5729 | 2.7203 | 2.7203 | 2.8687 | 4.8673 | 3.9320 | H7 | 3.5729 | 1.5788 | 2.7203 | 2.7203 | 3.9320 | 4.8673 | 2.8687 | H8 | 3.5729 | 1.5788 | 2.7203 | 2.7203 | 4.8673 | 3.9320 | 2.8687 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ga1 | Ga2 | H3 | 42.937 | Ga1 | Ga2 | H4 | 42.937 | |
| Ga1 | Ga2 | H7 | 114.700 | Ga1 | Ga2 | H8 | 114.700 | |
| Ga1 | H3 | Ga2 | 94.125 | Ga1 | H4 | Ga2 | 94.125 | |
| Ga2 | Ga1 | H3 | 42.937 | Ga2 | Ga1 | H4 | 42.937 | |
| Ga2 | Ga1 | H5 | 114.700 | Ga2 | Ga1 | H6 | 114.700 | |
| H3 | Ga1 | H4 | 85.875 | H3 | Ga1 | H5 | 107.814 | |
| H3 | Ga1 | H6 | 107.814 | H3 | Ga2 | H4 | 85.875 | |
| H3 | Ga2 | H7 | 107.814 | H3 | Ga2 | H8 | 107.814 | |
| H4 | Ga1 | H5 | 107.814 | H4 | Ga1 | H6 | 107.814 | |
| H4 | Ga2 | H7 | 107.814 | H4 | Ga2 | H8 | 107.814 | |
| H5 | Ga1 | H6 | 130.600 | H7 | Ga2 | H8 | 130.600 |