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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 | -34.635988 |
| Energy at 298.15K | -34.640135 |
| HF Energy | -34.464237 |
| Nuclear repulsion energy | 17.358416 |
| 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 | 2628 | 2510 | 132.43 | |||
| 2 | A1 | 2272 | 2170 | 153.73 | |||
| 3 | A1 | 1283 | 1226 | 126.76 | |||
| 4 | A1 | 701 | 669 | 169.62 | |||
| 5 | E | 2247 | 2146 | 346.18 | |||
| 5 | E | 2247 | 2146 | 346.18 | |||
| 6 | E | 1318 | 1259 | 4.74 | |||
| 6 | E | 1318 | 1259 | 4.74 | |||
| 7 | E | 1160 | 1108 | 38.40 | |||
| 7 | E | 1160 | 1108 | 38.39 | |||
| 8 | E | 513 | 490 | 4.42 | |||
| 8 | E | 513 | 490 | 4.42 |
| A | B | C |
|---|---|---|
| 4.23772 | 0.77942 | 0.77942 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Li1 | 0.000 | 0.000 | -1.424 |
| B2 | 0.000 | 0.000 | 0.506 |
| H3 | 0.000 | 0.000 | 1.702 |
| H4 | 0.000 | 1.147 | 0.013 |
| H5 | 0.993 | -0.574 | 0.013 |
| H6 | -0.993 | -0.574 | 0.013 |
| Li1 | B2 | H3 | H4 | H5 | H6 | |
|---|---|---|---|---|---|---|
| Li1 | 1.9299 | 3.1254 | 1.8382 | 1.8382 | 1.8382 | B2 | 1.9299 | 1.1955 | 1.2487 | 1.2487 | 1.2487 | H3 | 3.1254 | 1.1955 | 2.0417 | 2.0417 | 2.0417 | H4 | 1.8382 | 1.2487 | 2.0417 | 1.9867 | 1.9867 | H5 | 1.8382 | 1.2487 | 2.0417 | 1.9867 | 1.9867 | H6 | 1.8382 | 1.2487 | 2.0417 | 1.9867 | 1.9867 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 66.722 | |
| Li1 | B2 | H5 | 66.722 | Li1 | B2 | H6 | 66.722 | |
| Li1 | H4 | B2 | 74.670 | Li1 | H5 | B2 | 74.670 | |
| Li1 | H6 | B2 | 74.670 | H3 | B2 | H4 | 113.278 | |
| H3 | B2 | H5 | 113.278 | H3 | B2 | H6 | 113.278 | |
| H4 | B2 | H5 | 105.410 | H4 | B2 | H6 | 105.410 | |
| H5 | B2 | H6 | 105.410 |