| |
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 | -34.348015 |
| Energy at 298.15K | -34.352009 |
| HF Energy | -34.243635 |
| Nuclear repulsion energy | 17.009055 |
| 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 | 2631 | 2576 | ||||
| 2 | A1 | 2228 | 2181 | ||||
| 3 | A1 | 1226 | 1200 | ||||
| 4 | A1 | 647 | 634 | ||||
| 5 | E | 2190 | 2143 | ||||
| 5 | E | 2189 | 2143 | ||||
| 6 | E | 1284 | 1257 | ||||
| 6 | E | 1284 | 1257 | ||||
| 7 | E | 1145 | 1121 | ||||
| 7 | E | 1145 | 1121 | ||||
| 8 | E | 445 | 435 | ||||
| 8 | E | 445 | 435 |
| A | B | C |
|---|---|---|
| 4.11437 | 0.73163 | 0.73163 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Li1 | 0.000 | 0.000 | -1.480 |
| B2 | 0.000 | 0.000 | 0.521 |
| H3 | 0.000 | 0.000 | 1.724 |
| H4 | 0.000 | 1.164 | 0.037 |
| H5 | 1.008 | -0.582 | 0.037 |
| H6 | -1.008 | -0.582 | 0.037 |
| Li1 | B2 | H3 | H4 | H5 | H6 | |
|---|---|---|---|---|---|---|
| Li1 | 2.0004 | 3.2041 | 1.9118 | 1.9118 | 1.9118 | B2 | 2.0004 | 1.2037 | 1.2607 | 1.2607 | 1.2607 | H3 | 3.2041 | 1.2037 | 2.0501 | 2.0501 | 2.0501 | H4 | 1.9118 | 1.2607 | 2.0501 | 2.0163 | 2.0163 | H5 | 1.9118 | 1.2607 | 2.0501 | 2.0163 | 2.0163 | H6 | 1.9118 | 1.2607 | 2.0501 | 2.0163 | 2.0163 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 67.428 | |
| Li1 | B2 | H5 | 67.428 | Li1 | B2 | H6 | 67.428 | |
| Li1 | H4 | B2 | 75.061 | Li1 | H5 | B2 | 75.061 | |
| Li1 | H6 | B2 | 75.061 | H3 | B2 | H4 | 112.572 | |
| H3 | B2 | H5 | 112.572 | H3 | B2 | H6 | 112.572 | |
| H4 | B2 | H5 | 106.200 | H4 | B2 | H6 | 106.200 | |
| H5 | B2 | H6 | 106.200 |