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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 | -34.578701 |
| Energy at 298.15K | -34.582836 |
| HF Energy | -34.449920 |
| Nuclear repulsion energy | 17.252975 |
| 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 | 2676 | 2512 | 118.96 | |||
| 2 | A1 | 2311 | 2169 | 160.06 | |||
| 3 | A1 | 1264 | 1187 | 95.92 | |||
| 4 | A1 | 704 | 661 | 150.38 | |||
| 5 | E | 2294 | 2153 | 347.44 | |||
| 5 | E | 2294 | 2153 | 347.44 | |||
| 6 | E | 1311 | 1231 | 3.56 | |||
| 6 | E | 1311 | 1231 | 3.56 | |||
| 7 | E | 1156 | 1085 | 28.43 | |||
| 7 | E | 1156 | 1085 | 28.43 | |||
| 8 | E | 518 | 486 | 1.62 | |||
| 8 | E | 518 | 486 | 1.62 |
| A | B | C |
|---|---|---|
| 4.19597 | 0.76156 | 0.76156 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Li1 | 0.000 | 0.000 | -1.447 |
| B2 | 0.000 | 0.000 | 0.508 |
| H3 | 0.000 | 0.000 | 1.706 |
| H4 | 0.000 | 1.153 | 0.032 |
| H5 | 0.998 | -0.576 | 0.032 |
| H6 | -0.998 | -0.576 | 0.032 |
| Li1 | B2 | H3 | H4 | H5 | H6 | |
|---|---|---|---|---|---|---|
| Li1 | 1.9550 | 3.1530 | 1.8752 | 1.8752 | 1.8752 | B2 | 1.9550 | 1.1979 | 1.2471 | 1.2471 | 1.2471 | H3 | 3.1530 | 1.1979 | 2.0324 | 2.0324 | 2.0324 | H4 | 1.8752 | 1.2471 | 2.0324 | 1.9966 | 1.9966 | H5 | 1.8752 | 1.2471 | 2.0324 | 1.9966 | 1.9966 | H6 | 1.8752 | 1.2471 | 2.0324 | 1.9966 | 1.9966 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 67.563 | |
| Li1 | B2 | H5 | 67.563 | Li1 | B2 | H6 | 67.563 | |
| Li1 | H4 | B2 | 74.505 | Li1 | H5 | B2 | 74.505 | |
| Li1 | H6 | B2 | 74.505 | H3 | B2 | H4 | 112.437 | |
| H3 | B2 | H5 | 112.437 | H3 | B2 | H6 | 112.437 | |
| H4 | B2 | H5 | 106.350 | H4 | B2 | H6 | 106.350 | |
| H5 | B2 | H6 | 106.350 |