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 | -34.661168 |
Energy at 298.15K | -34.665280 |
HF Energy | -34.468732 |
Nuclear repulsion energy | 17.363405 |
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 | 2620 | 2508 | 136.98 | |||
2 | A1 | 2270 | 2173 | 152.64 | |||
3 | A1 | 1262 | 1208 | 111.54 | |||
4 | A1 | 688 | 658 | 168.21 | |||
5 | E | 2246 | 2150 | 340.16 | |||
5 | E | 2246 | 2150 | 340.16 | |||
6 | E | 1303 | 1247 | 2.45 | |||
6 | E | 1303 | 1247 | 2.45 | |||
7 | E | 1138 | 1089 | 37.14 | |||
7 | E | 1138 | 1089 | 37.15 | |||
8 | E | 497 | 476 | 5.19 | |||
8 | E | 497 | 475 | 5.18 |
A | B | C |
---|---|---|
4.25223 | 0.77665 | 0.77665 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | -1.428 |
B2 | 0.000 | 0.000 | 0.507 |
H3 | 0.000 | 0.000 | 1.701 |
H4 | 0.000 | 1.145 | 0.017 |
H5 | 0.992 | -0.573 | 0.017 |
H6 | -0.992 | -0.573 | 0.017 |
Li1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Li1 | 1.9346 | 3.1287 | 1.8438 | 1.8438 | 1.8438 | B2 | 1.9346 | 1.1941 | 1.2453 | 1.2453 | 1.2453 | H3 | 3.1287 | 1.1941 | 2.0361 | 2.0361 | 2.0361 | H4 | 1.8438 | 1.2453 | 2.0361 | 1.9833 | 1.9833 | H5 | 1.8438 | 1.2453 | 2.0361 | 1.9833 | 1.9833 | H6 | 1.8438 | 1.2453 | 2.0361 | 1.9833 | 1.9833 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 66.855 | |
Li1 | B2 | H5 | 66.855 | Li1 | B2 | H6 | 66.855 | |
Li1 | H4 | B2 | 74.752 | Li1 | H5 | B2 | 74.752 | |
Li1 | H6 | B2 | 74.752 | H3 | B2 | H4 | 113.145 | |
H3 | B2 | H5 | 113.145 | H3 | B2 | H6 | 113.145 | |
H4 | B2 | H5 | 105.560 | H4 | B2 | H6 | 105.560 | |
H5 | B2 | H6 | 105.560 |