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 | -34.511611 |
Energy at 298.15K | -34.515637 |
HF Energy | -34.511611 |
Nuclear repulsion energy | 17.100904 |
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 | 2568 | 93.38 | |||
2 | A1 | 2262 | 2179 | 145.06 | |||
3 | A1 | 1185 | 1142 | 97.65 | |||
4 | A1 | 668 | 644 | 160.88 | |||
5 | E | 2242 | 2160 | 340.15 | |||
5 | E | 2242 | 2160 | 340.21 | |||
6 | E | 1293 | 1246 | 10.62 | |||
6 | E | 1293 | 1246 | 10.61 | |||
7 | E | 1122 | 1081 | 12.52 | |||
7 | E | 1122 | 1081 | 12.53 | |||
8 | E | 462 | 445 | 0.57 | |||
8 | E | 462 | 445 | 0.57 |
A | B | C |
---|---|---|
4.14423 | 0.73963 | 0.73963 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | -1.473 |
B2 | 0.000 | 0.000 | 0.516 |
H3 | 0.000 | 0.000 | 1.713 |
H4 | 0.000 | 1.160 | 0.042 |
H5 | 1.005 | -0.580 | 0.042 |
H6 | -1.005 | -0.580 | 0.042 |
Li1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Li1 | 1.9888 | 3.1860 | 1.9077 | 1.9077 | 1.9077 | B2 | 1.9888 | 1.1972 | 1.2531 | 1.2531 | 1.2531 | H3 | 3.1860 | 1.1972 | 2.0345 | 2.0345 | 2.0345 | H4 | 1.9077 | 1.2531 | 2.0345 | 2.0090 | 2.0090 | H5 | 1.9077 | 1.2531 | 2.0345 | 2.0090 | 2.0090 | H6 | 1.9077 | 1.2531 | 2.0345 | 2.0090 | 2.0090 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 67.762 | |
Li1 | B2 | H5 | 67.762 | Li1 | B2 | H6 | 67.762 | |
Li1 | H4 | B2 | 74.792 | Li1 | H5 | B2 | 74.792 | |
Li1 | H6 | B2 | 74.792 | H3 | B2 | H4 | 112.238 | |
H3 | B2 | H5 | 112.238 | H3 | B2 | H6 | 112.238 | |
H4 | B2 | H5 | 106.568 | H4 | B2 | H6 | 106.568 | |
H5 | B2 | H6 | 106.568 |