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 | -34.668199 |
Energy at 298.15K | -34.672264 |
HF Energy | -34.462830 |
Nuclear repulsion energy | 17.376902 |
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 | 2640 | 2524 | ||||
2 | A1 | 2282 | 2181 | ||||
3 | A1 | 1269 | 1213 | ||||
4 | A1 | 693 | 662 | ||||
5 | E | 2254 | 2154 | ||||
5 | E | 2253 | 2154 | ||||
6 | E | 1294 | 1237 | ||||
6 | E | 1294 | 1237 | ||||
7 | E | 1151 | 1100 | ||||
7 | E | 1151 | 1100 | ||||
8 | E | 466 | 446 | ||||
8 | E | 466 | 445 |
A | B | C |
---|---|---|
4.26171 | 0.77721 | 0.77721 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | -1.427 |
B2 | 0.000 | 0.000 | 0.507 |
H3 | 0.000 | 0.000 | 1.699 |
H4 | 0.000 | 1.144 | 0.016 |
H5 | 0.991 | -0.572 | 0.016 |
H6 | -0.991 | -0.572 | 0.016 |
Li1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Li1 | 1.9343 | 3.1268 | 1.8419 | 1.8419 | 1.8419 | B2 | 1.9343 | 1.1925 | 1.2446 | 1.2446 | 1.2446 | H3 | 3.1268 | 1.1925 | 2.0349 | 2.0349 | 2.0349 | H4 | 1.8419 | 1.2446 | 2.0349 | 1.9811 | 1.9811 | H5 | 1.8419 | 1.2446 | 2.0349 | 1.9811 | 1.9811 | H6 | 1.8419 | 1.2446 | 2.0349 | 1.9811 | 1.9811 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 66.785 | |
Li1 | B2 | H5 | 66.785 | Li1 | B2 | H6 | 66.785 | |
Li1 | H4 | B2 | 74.827 | Li1 | H5 | B2 | 74.827 | |
Li1 | H6 | B2 | 74.827 | H3 | B2 | H4 | 113.215 | |
H3 | B2 | H5 | 113.215 | H3 | B2 | H6 | 113.215 | |
H4 | B2 | H5 | 105.482 | H4 | B2 | H6 | 105.482 | |
H5 | B2 | H6 | 105.482 |