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 | -34.644281 |
Energy at 298.15K | -34.648396 |
HF Energy | -34.456393 |
Nuclear repulsion energy | 17.283379 |
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 | 2600 | 2525 | ||||
2 | A1 | 2265 | 2200 | ||||
3 | A1 | 1274 | 1238 | ||||
4 | A1 | 692 | 672 | ||||
5 | E | 2244 | 2179 | ||||
5 | E | 2244 | 2179 | ||||
6 | E | 1293 | 1256 | ||||
6 | E | 1293 | 1256 | ||||
7 | E | 1129 | 1096 | ||||
7 | E | 1129 | 1096 | ||||
8 | E | 499 | 484 | ||||
8 | E | 498 | 484 |
A | B | C |
---|---|---|
4.16730 | 0.77940 | 0.77940 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | -1.422 |
B2 | 0.000 | 0.000 | 0.504 |
H3 | 0.000 | 0.000 | 1.711 |
H4 | 0.000 | 1.157 | 0.011 |
H5 | 1.002 | -0.578 | 0.011 |
H6 | -1.002 | -0.578 | 0.011 |
Li1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Li1 | 1.9258 | 3.1326 | 1.8417 | 1.8417 | 1.8417 | B2 | 1.9258 | 1.2069 | 1.2572 | 1.2572 | 1.2572 | H3 | 3.1326 | 1.2069 | 2.0557 | 2.0557 | 2.0557 | H4 | 1.8417 | 1.2572 | 2.0557 | 2.0034 | 2.0034 | H5 | 1.8417 | 1.2572 | 2.0557 | 2.0034 | 2.0035 | H6 | 1.8417 | 1.2572 | 2.0557 | 2.0034 | 2.0035 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 66.933 | |
Li1 | B2 | H5 | 66.933 | Li1 | B2 | H6 | 66.933 | |
Li1 | H4 | B2 | 74.161 | Li1 | H5 | B2 | 74.161 | |
Li1 | H6 | B2 | 74.161 | H3 | B2 | H4 | 113.067 | |
H3 | B2 | H5 | 113.067 | H3 | B2 | H6 | 113.067 | |
H4 | B2 | H5 | 105.648 | H4 | B2 | H6 | 105.648 | |
H5 | B2 | H6 | 105.648 |