Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -34.635327 |
Energy at 298.15K | -34.639379 |
HF Energy | -34.462859 |
Nuclear repulsion energy | 17.344844 |
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 | 2637 | 2538 | ||||
2 | A1 | 2281 | 2196 | ||||
3 | A1 | 1268 | 1220 | ||||
4 | A1 | 690 | 664 | ||||
5 | E | 2251 | 2166 | ||||
5 | E | 2251 | 2166 | ||||
6 | E | 1292 | 1244 | ||||
6 | E | 1292 | 1243 | ||||
7 | E | 1148 | 1105 | ||||
7 | E | 1148 | 1105 | ||||
8 | E | 460 | 443 | ||||
8 | E | 460 | 443 |
A | B | C |
---|---|---|
4.24913 | 0.77377 | 0.77377 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | -1.431 |
B2 | 0.000 | 0.000 | 0.508 |
H3 | 0.000 | 0.000 | 1.702 |
H4 | 0.000 | 1.146 | 0.016 |
H5 | 0.992 | -0.573 | 0.016 |
H6 | -0.992 | -0.573 | 0.016 |
Li1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Li1 | 1.9390 | 3.1332 | 1.8458 | 1.8458 | 1.8458 | B2 | 1.9390 | 1.1942 | 1.2466 | 1.2466 | 1.2466 | H3 | 3.1332 | 1.1942 | 2.0382 | 2.0382 | 2.0382 | H4 | 1.8458 | 1.2466 | 2.0382 | 1.9841 | 1.9841 | H5 | 1.8458 | 1.2466 | 2.0382 | 1.9841 | 1.9841 | H6 | 1.8458 | 1.2466 | 2.0382 | 1.9841 | 1.9841 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 66.771 | |
Li1 | B2 | H5 | 66.771 | Li1 | B2 | H6 | 66.771 | |
Li1 | H4 | B2 | 74.869 | Li1 | H5 | B2 | 74.869 | |
Li1 | H6 | B2 | 74.869 | H3 | B2 | H4 | 113.229 | |
H3 | B2 | H5 | 113.229 | H3 | B2 | H6 | 113.229 | |
H4 | B2 | H5 | 105.466 | H4 | B2 | H6 | 105.466 | |
H5 | B2 | H6 | 105.466 |