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 | -34.665768 |
Energy at 298.15K | -34.669928 |
HF Energy | -34.468028 |
Nuclear repulsion energy | 17.554903 |
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 | 2671 | 2536 | 134.18 | |||
2 | A1 | 2329 | 2211 | 145.60 | |||
3 | A1 | 1279 | 1214 | 103.46 | |||
4 | A1 | 703 | 668 | 167.17 | |||
5 | E | 2326 | 2208 | 321.33 | |||
5 | E | 2326 | 2208 | 321.33 | |||
6 | E | 1349 | 1281 | 1.95 | |||
6 | E | 1349 | 1281 | 1.95 | |||
7 | E | 1155 | 1096 | 30.34 | |||
7 | E | 1155 | 1096 | 30.34 | |||
8 | E | 517 | 491 | 5.05 | |||
8 | E | 517 | 491 | 5.05 |
A | B | C |
---|---|---|
4.34695 | 0.79515 | 0.79515 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | -1.411 |
B2 | 0.000 | 0.000 | 0.500 |
H3 | 0.000 | 0.000 | 1.685 |
H4 | 0.000 | 1.133 | 0.016 |
H5 | 0.981 | -0.566 | 0.016 |
H6 | -0.981 | -0.566 | 0.016 |
Li1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Li1 | 1.9107 | 3.0962 | 1.8218 | 1.8218 | 1.8218 | B2 | 1.9107 | 1.1855 | 1.2315 | 1.2315 | 1.2315 | H3 | 3.0962 | 1.1855 | 2.0172 | 2.0172 | 2.0172 | H4 | 1.8218 | 1.2315 | 2.0172 | 1.9616 | 1.9616 | H5 | 1.8218 | 1.2315 | 2.0172 | 1.9616 | 1.9616 | H6 | 1.8218 | 1.2315 | 2.0172 | 1.9616 | 1.9616 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 66.872 | |
Li1 | B2 | H5 | 66.872 | Li1 | B2 | H6 | 66.872 | |
Li1 | H4 | B2 | 74.691 | Li1 | H5 | B2 | 74.691 | |
Li1 | H6 | B2 | 74.691 | H3 | B2 | H4 | 113.128 | |
H3 | B2 | H5 | 113.128 | H3 | B2 | H6 | 113.128 | |
H4 | B2 | H5 | 105.579 | H4 | B2 | H6 | 105.579 | |
H5 | B2 | H6 | 105.579 |