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 | -34.673349 |
Energy at 298.15K | -34.677542 |
HF Energy | -34.468410 |
Nuclear repulsion energy | 17.548633 |
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 | 2666 | 2536 | 136.57 | |||
2 | A1 | 2316 | 2204 | 144.69 | |||
3 | A1 | 1283 | 1221 | 109.36 | |||
4 | A1 | 712 | 678 | 163.16 | |||
5 | E | 2307 | 2195 | 320.04 | |||
5 | E | 2307 | 2195 | 320.04 | |||
6 | E | 1352 | 1287 | 1.83 | |||
6 | E | 1352 | 1287 | 1.83 | |||
7 | E | 1158 | 1102 | 33.20 | |||
7 | E | 1158 | 1102 | 33.20 | |||
8 | E | 537 | 511 | 5.42 | |||
8 | E | 537 | 511 | 5.42 |
A | B | C |
---|---|---|
4.33687 | 0.79660 | 0.79660 |
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 | 0.504 |
H3 | 0.000 | 0.000 | 1.691 |
H4 | 0.000 | -1.140 | 0.024 |
H5 | -0.987 | 0.570 | 0.024 |
H6 | 0.987 | 0.570 | 0.024 |
Li1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Li1 | 1.9312 | 3.1182 | 1.8452 | 1.8452 | 1.8452 | B2 | 1.9312 | 1.1870 | 1.2370 | 1.2370 | 1.2370 | H3 | 3.1182 | 1.1870 | 2.0197 | 2.0197 | 2.0197 | H4 | 1.8452 | 1.2370 | 2.0197 | 1.9744 | 1.9744 | H5 | 1.8452 | 1.2370 | 2.0197 | 1.9744 | 1.9744 | H6 | 1.8452 | 1.2370 | 2.0197 | 1.9744 | 1.9744 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 67.155 | |
Li1 | B2 | H5 | 67.155 | Li1 | B2 | H6 | 67.155 | |
Li1 | H4 | B2 | 74.691 | Li1 | H5 | B2 | 74.691 | |
Li1 | H6 | B2 | 74.691 | H3 | B2 | H4 | 112.845 | |
H3 | B2 | H5 | 112.845 | H3 | B2 | H6 | 112.845 | |
H4 | B2 | H5 | 105.897 | H4 | B2 | H6 | 105.897 | |
H5 | B2 | H6 | 105.897 |