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 | -34.639712 |
Energy at 298.15K | -34.643854 |
HF Energy | -34.464240 |
Nuclear repulsion energy | 17.347753 |
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 | 2625 | 2546 | ||||
2 | A1 | 2265 | 2197 | ||||
3 | A1 | 1274 | 1235 | ||||
4 | A1 | 699 | 678 | ||||
5 | E | 2242 | 2174 | ||||
5 | E | 2242 | 2174 | ||||
6 | E | 1312 | 1272 | ||||
6 | E | 1312 | 1272 | ||||
7 | E | 1151 | 1117 | ||||
7 | E | 1151 | 1117 | ||||
8 | E | 512 | 497 | ||||
8 | E | 512 | 496 |
A | B | C |
---|---|---|
4.23444 | 0.77778 | 0.77778 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | -1.425 |
B2 | 0.000 | 0.000 | 0.507 |
H3 | 0.000 | 0.000 | 1.703 |
H4 | 0.000 | 1.147 | 0.013 |
H5 | 0.994 | -0.574 | 0.013 |
H6 | -0.994 | -0.574 | 0.013 |
Li1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Li1 | 1.9323 | 3.1281 | 1.8398 | 1.8398 | 1.8398 | B2 | 1.9323 | 1.1959 | 1.2494 | 1.2494 | 1.2494 | H3 | 3.1281 | 1.1959 | 2.0428 | 2.0428 | 2.0428 | H4 | 1.8398 | 1.2494 | 2.0428 | 1.9875 | 1.9875 | H5 | 1.8398 | 1.2494 | 2.0428 | 1.9875 | 1.9875 | H6 | 1.8398 | 1.2494 | 2.0428 | 1.9875 | 1.9875 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 66.700 | |
Li1 | B2 | H5 | 66.700 | Li1 | B2 | H6 | 66.700 | |
Li1 | H4 | B2 | 74.712 | Li1 | H5 | B2 | 74.712 | |
Li1 | H6 | B2 | 74.712 | H3 | B2 | H4 | 113.300 | |
H3 | B2 | H5 | 113.300 | H3 | B2 | H6 | 113.300 | |
H4 | B2 | H5 | 105.386 | H4 | B2 | H6 | 105.386 | |
H5 | B2 | H6 | 105.386 |