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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 | -34.613936 |
| Energy at 298.15K | -34.618059 |
| HF Energy | -34.455379 |
| Nuclear repulsion energy | 17.340346 |
| 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 | 2691 | 2504 | 150.26 | |||
| 2 | A1 | 2335 | 2173 | 157.65 | |||
| 3 | A1 | 1282 | 1193 | 118.08 | |||
| 4 | A1 | 693 | 645 | 170.70 | |||
| 5 | E | 2314 | 2153 | 354.47 | |||
| 5 | E | 2314 | 2153 | 354.47 | |||
| 6 | E | 1324 | 1232 | 4.93 | |||
| 6 | E | 1324 | 1232 | 4.93 | |||
| 7 | E | 1170 | 1089 | 34.46 | |||
| 7 | E | 1170 | 1089 | 34.46 | |||
| 8 | E | 502 | 467 | 2.90 | |||
| 8 | E | 502 | 467 | 2.90 |
| A | B | C |
|---|---|---|
| 4.26851 | 0.76580 | 0.76580 |
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 | 1.699 |
| H4 | 0.000 | 1.143 | 0.029 |
| H5 | 0.990 | -0.571 | 0.029 |
| H6 | -0.990 | -0.571 | 0.029 |
| Li1 | B2 | H3 | H4 | H5 | H6 | |
|---|---|---|---|---|---|---|
| Li1 | 1.9520 | 3.1422 | 1.8638 | 1.8638 | 1.8638 | B2 | 1.9520 | 1.1902 | 1.2395 | 1.2395 | 1.2395 | H3 | 3.1422 | 1.1902 | 2.0236 | 2.0236 | 2.0236 | H4 | 1.8638 | 1.2395 | 2.0236 | 1.9796 | 1.9796 | H5 | 1.8638 | 1.2395 | 2.0236 | 1.9796 | 1.9796 | H6 | 1.8638 | 1.2395 | 2.0236 | 1.9796 | 1.9796 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 67.229 | |
| Li1 | B2 | H5 | 67.229 | Li1 | B2 | H6 | 67.229 | |
| Li1 | H4 | B2 | 74.949 | Li1 | H5 | B2 | 74.949 | |
| Li1 | H6 | B2 | 74.949 | H3 | B2 | H4 | 112.771 | |
| H3 | B2 | H5 | 112.771 | H3 | B2 | H6 | 112.771 | |
| H4 | B2 | H5 | 105.979 | H4 | B2 | H6 | 105.979 | |
| H5 | B2 | H6 | 105.979 |