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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 | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -34.614477 |
| Energy at 298.15K | -34.618605 |
| HF Energy | -34.453624 |
| Nuclear repulsion energy | 17.325211 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 2690 | 2522 | 130.14 | |||
| 2 | A1 | 2322 | 2177 | 163.23 | |||
| 3 | A1 | 1285 | 1205 | 113.56 | |||
| 4 | A1 | 698 | 655 | 157.57 | |||
| 5 | E | 2298 | 2155 | 361.28 | |||
| 5 | E | 2298 | 2155 | 361.28 | |||
| 6 | E | 1325 | 1242 | 4.39 | |||
| 6 | E | 1325 | 1242 | 4.39 | |||
| 7 | E | 1174 | 1101 | 38.35 | |||
| 7 | E | 1174 | 1101 | 38.35 | |||
| 8 | E | 505 | 474 | 1.74 | |||
| 8 | E | 505 | 474 | 1.74 |
| A | B | C |
|---|---|---|
| 4.25367 | 0.76541 | 0.76541 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Li1 | 0.000 | 0.000 | -1.443 |
| B2 | 0.000 | 0.000 | 0.509 |
| H3 | 0.000 | 0.000 | 1.700 |
| H4 | 0.000 | 1.145 | 0.029 |
| H5 | 0.992 | -0.572 | 0.029 |
| H6 | -0.992 | -0.572 | 0.029 |
| Li1 | B2 | H3 | H4 | H5 | H6 | |
|---|---|---|---|---|---|---|
| Li1 | 1.9522 | 3.1428 | 1.8648 | 1.8648 | 1.8648 | B2 | 1.9522 | 1.1907 | 1.2415 | 1.2415 | 1.2415 | H3 | 3.1428 | 1.1907 | 2.0255 | 2.0255 | 2.0255 | H4 | 1.8648 | 1.2415 | 2.0255 | 1.9830 | 1.9830 | H5 | 1.8648 | 1.2415 | 2.0255 | 1.9830 | 1.9830 | H6 | 1.8648 | 1.2415 | 2.0255 | 1.9830 | 1.9830 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 67.244 | |
| Li1 | B2 | H5 | 67.244 | Li1 | B2 | H6 | 67.244 | |
| Li1 | H4 | B2 | 74.880 | Li1 | H5 | B2 | 74.880 | |
| Li1 | H6 | B2 | 74.880 | H3 | B2 | H4 | 112.756 | |
| H3 | B2 | H5 | 112.756 | H3 | B2 | H6 | 112.756 | |
| H4 | B2 | H5 | 105.996 | H4 | B2 | H6 | 105.996 | |
| H5 | B2 | H6 | 105.996 |