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 | -34.698075 |
Energy at 298.15K | -34.702262 |
HF Energy | -34.470654 |
Nuclear repulsion energy | 17.600922 |
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 | 2670 | 2554 | 132.96 | |||
2 | A1 | 2319 | 2217 | 145.96 | |||
3 | A1 | 1277 | 1222 | 110.57 | |||
4 | A1 | 716 | 685 | 160.80 | |||
5 | E | 2309 | 2208 | 315.59 | |||
5 | E | 2309 | 2208 | 315.59 | |||
6 | E | 1317 | 1260 | 1.46 | |||
6 | E | 1317 | 1260 | 1.46 | |||
7 | E | 1140 | 1090 | 32.56 | |||
7 | E | 1140 | 1090 | 32.56 | |||
8 | E | 539 | 516 | 5.17 | |||
8 | E | 539 | 516 | 5.17 |
A | B | C |
---|---|---|
4.34038 | 0.80731 | 0.80731 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | -1.396 |
B2 | 0.000 | 0.000 | 0.497 |
H3 | 0.000 | 0.000 | 1.683 |
H4 | 0.000 | 1.133 | 0.007 |
H5 | 0.982 | -0.567 | 0.007 |
H6 | -0.982 | -0.567 | 0.007 |
Li1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Li1 | 1.8929 | 3.0794 | 1.8034 | 1.8034 | 1.8034 | B2 | 1.8929 | 1.1865 | 1.2349 | 1.2349 | 1.2349 | H3 | 3.0794 | 1.1865 | 2.0238 | 2.0238 | 2.0238 | H4 | 1.8034 | 1.2349 | 2.0238 | 1.9631 | 1.9631 | H5 | 1.8034 | 1.2349 | 2.0238 | 1.9631 | 1.9631 | H6 | 1.8034 | 1.2349 | 2.0238 | 1.9631 | 1.9631 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 66.610 | |
Li1 | B2 | H5 | 66.610 | Li1 | B2 | H6 | 66.610 | |
Li1 | H4 | B2 | 74.451 | Li1 | H5 | B2 | 74.451 | |
Li1 | H6 | B2 | 74.451 | H3 | B2 | H4 | 113.390 | |
H3 | B2 | H5 | 113.390 | H3 | B2 | H6 | 113.390 | |
H4 | B2 | H5 | 105.284 | H4 | B2 | H6 | 105.284 | |
H5 | B2 | H6 | 105.284 |