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 | -34.063495 |
Energy at 298.15K | -34.067760 |
HF Energy | -34.001880 |
Nuclear repulsion energy | 17.633678 |
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 | 3170 | 2817 | 22.43 | |||
2 | A1 | 2440 | 2169 | 344.61 | |||
3 | A1 | 1395 | 1240 | 169.18 | |||
4 | A1 | 846 | 752 | 112.85 | |||
5 | E | 2403 | 2136 | 228.07 | |||
5 | E | 2403 | 2136 | 228.07 | |||
6 | E | 1458 | 1296 | 0.09 | |||
6 | E | 1458 | 1296 | 0.09 | |||
7 | E | 1337 | 1189 | 25.74 | |||
7 | E | 1337 | 1189 | 25.74 | |||
8 | E | 644 | 572 | 8.80 | |||
8 | E | 644 | 572 | 8.80 |
A | B | C |
---|---|---|
4.27145 | 0.82134 | 0.82134 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | -1.378 |
B2 | 0.000 | 0.000 | 0.499 |
H3 | 0.000 | 0.000 | 1.663 |
H4 | 0.000 | 1.143 | -0.008 |
H5 | 0.989 | -0.571 | -0.008 |
H6 | -0.989 | -0.571 | -0.008 |
Li1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Li1 | 1.8764 | 3.0402 | 1.7836 | 1.7836 | 1.7836 | B2 | 1.8764 | 1.1638 | 1.2499 | 1.2499 | 1.2499 | H3 | 3.0402 | 1.1638 | 2.0239 | 2.0239 | 2.0239 | H4 | 1.7836 | 1.2499 | 2.0239 | 1.9789 | 1.9789 | H5 | 1.7836 | 1.2499 | 2.0239 | 1.9789 | 1.9789 | H6 | 1.7836 | 1.2499 | 2.0239 | 1.9789 | 1.9789 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 66.079 | |
Li1 | B2 | H5 | 66.079 | Li1 | B2 | H6 | 66.079 | |
Li1 | H4 | B2 | 74.087 | Li1 | H5 | B2 | 74.087 | |
Li1 | H6 | B2 | 74.087 | H3 | B2 | H4 | 113.921 | |
H3 | B2 | H5 | 113.921 | H3 | B2 | H6 | 113.921 | |
H4 | B2 | H5 | 104.677 | H4 | B2 | H6 | 104.677 | |
H5 | B2 | H6 | 104.677 |