| |
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 | -3846.057469 |
| Energy at 298.15K | -3846.064697 |
| HF Energy | -3845.895475 |
| Nuclear repulsion energy | 294.054438 |
| 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 | 1966 | 1891 | ||||
| 2 | Ag | 1420 | 1366 | ||||
| 3 | Ag | 711 | 684 | ||||
| 4 | Ag | 224 | 215 | ||||
| 5 | Au | 456 | 439 | ||||
| 6 | B1g | 1970 | 1896 | ||||
| 7 | B1g | 478 | 460 | ||||
| 8 | B1u | 1202 | 1156 | ||||
| 9 | B1u | 642 | 618 | ||||
| 10 | B2g | 1235 | 1188 | ||||
| 11 | B2g | 398 | 383 | ||||
| 12 | B2u | 1976 | 1901 | ||||
| 13 | B2u | 752 | 724 | ||||
| 14 | B2u | 198 | 190 | ||||
| 15 | B3g | 754 | 726 | ||||
| 16 | B3u | 1960 | 1886 | ||||
| 17 | B3u | 1259 | 1211 | ||||
| 18 | B3u | 653 | 628 |
| A | B | C |
|---|---|---|
| 1.49642 | 0.06646 | 0.06509 |
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 | 2.6119 | 1.7838 | 1.7838 | 1.5785 | 1.5785 | 3.5722 | 3.5722 | Ga2 | 2.6119 | 1.7838 | 1.7838 | 3.5722 | 3.5722 | 1.5785 | 1.5785 | H3 | 1.7838 | 1.7838 | 2.4300 | 2.7197 | 2.7197 | 2.7197 | 2.7197 | H4 | 1.7838 | 1.7838 | 2.4300 | 2.7197 | 2.7197 | 2.7197 | 2.7197 | H5 | 1.5785 | 3.5722 | 2.7197 | 2.7197 | 2.8680 | 3.9315 | 4.8664 | H6 | 1.5785 | 3.5722 | 2.7197 | 2.7197 | 2.8680 | 4.8664 | 3.9315 | H7 | 3.5722 | 1.5785 | 2.7197 | 2.7197 | 3.9315 | 4.8664 | 2.8680 | H8 | 3.5722 | 1.5785 | 2.7197 | 2.7197 | 4.8664 | 3.9315 | 2.8680 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ga1 | Ga2 | H3 | 42.934 | Ga1 | Ga2 | H4 | 42.934 | |
| Ga1 | Ga2 | H7 | 114.708 | Ga1 | Ga2 | H8 | 114.708 | |
| Ga1 | H3 | Ga2 | 94.132 | Ga1 | H4 | Ga2 | 94.132 | |
| Ga2 | Ga1 | H3 | 42.934 | Ga2 | Ga1 | H4 | 42.934 | |
| Ga2 | Ga1 | H5 | 114.708 | Ga2 | Ga1 | H6 | 114.708 | |
| H3 | Ga1 | H4 | 85.868 | H3 | Ga1 | H5 | 107.820 | |
| H3 | Ga1 | H6 | 107.820 | H3 | Ga2 | H4 | 85.868 | |
| H3 | Ga2 | H7 | 107.820 | H3 | Ga2 | H8 | 107.820 | |
| H4 | Ga1 | H5 | 107.820 | H4 | Ga1 | H6 | 107.820 | |
| H4 | Ga2 | H7 | 107.820 | H4 | Ga2 | H8 | 107.820 | |
| H5 | Ga1 | H6 | 130.585 | H7 | Ga2 | H8 | 130.585 |