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 | -34.577538 |
Energy at 298.15K | -34.581682 |
HF Energy | -34.459178 |
Nuclear repulsion energy | 17.367272 |
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 | 2635 | 2504 | 131.52 | |||
2 | A1 | 2274 | 2161 | 153.23 | |||
3 | A1 | 1261 | 1198 | 115.31 | |||
4 | A1 | 702 | 667 | 167.31 | |||
5 | E | 2267 | 2154 | 337.29 | |||
5 | E | 2267 | 2154 | 337.29 | |||
6 | E | 1304 | 1240 | 4.01 | |||
6 | E | 1304 | 1240 | 4.01 | |||
7 | E | 1133 | 1077 | 28.23 | |||
7 | E | 1133 | 1077 | 28.23 | |||
8 | E | 521 | 495 | 4.33 | |||
8 | E | 521 | 495 | 4.33 |
A | B | C |
---|---|---|
4.24007 | 0.78012 | 0.78012 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | -1.429 |
B2 | 0.000 | 0.000 | 0.507 |
H3 | 0.000 | 0.000 | 1.703 |
H4 | 0.000 | 1.150 | 0.017 |
H5 | 0.996 | -0.575 | 0.017 |
H6 | -0.996 | -0.575 | 0.017 |
Li1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Li1 | 1.9359 | 3.1323 | 1.8484 | 1.8484 | 1.8484 | B2 | 1.9359 | 1.1965 | 1.2500 | 1.2500 | 1.2500 | H3 | 3.1323 | 1.1965 | 2.0407 | 2.0407 | 2.0407 | H4 | 1.8484 | 1.2500 | 2.0407 | 1.9925 | 1.9925 | H5 | 1.8484 | 1.2500 | 2.0407 | 1.9925 | 1.9925 | H6 | 1.8484 | 1.2500 | 2.0407 | 1.9925 | 1.9925 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 66.969 | |
Li1 | B2 | H5 | 66.969 | Li1 | B2 | H6 | 66.969 | |
Li1 | H4 | B2 | 74.542 | Li1 | H5 | B2 | 74.542 | |
Li1 | H6 | B2 | 74.542 | H3 | B2 | H4 | 113.031 | |
H3 | B2 | H5 | 113.031 | H3 | B2 | H6 | 113.031 | |
H4 | B2 | H5 | 105.689 | H4 | B2 | H6 | 105.689 | |
H5 | B2 | H6 | 105.689 |