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 | -34.594052 |
Energy at 298.15K | -34.598192 |
HF Energy | -34.459205 |
Nuclear repulsion energy | 17.345842 |
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 | 2611 | 2426 | 131.18 | |||
2 | A1 | 2250 | 2091 | 154.32 | |||
3 | A1 | 1259 | 1170 | 114.65 | |||
4 | A1 | 705 | 655 | 169.38 | |||
5 | E | 2235 | 2076 | 339.85 | |||
5 | E | 2235 | 2076 | 339.85 | |||
6 | E | 1294 | 1202 | 4.36 | |||
6 | E | 1294 | 1202 | 4.36 | |||
7 | E | 1131 | 1051 | 28.88 | |||
7 | E | 1131 | 1051 | 28.88 | |||
8 | E | 520 | 483 | 4.42 | |||
8 | E | 520 | 483 | 4.42 |
A | B | C |
---|---|---|
4.21198 | 0.78139 | 0.78139 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | -1.421 |
B2 | 0.000 | 0.000 | 0.505 |
H3 | 0.000 | 0.000 | 1.703 |
H4 | 0.000 | 1.151 | 0.013 |
H5 | 0.996 | -0.575 | 0.013 |
H6 | -0.996 | -0.575 | 0.013 |
Li1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Li1 | 1.9256 | 3.1239 | 1.8383 | 1.8383 | 1.8383 | B2 | 1.9256 | 1.1983 | 1.2513 | 1.2513 | 1.2513 | H3 | 3.1239 | 1.1983 | 2.0446 | 2.0446 | 2.0446 | H4 | 1.8383 | 1.2513 | 2.0446 | 1.9928 | 1.9928 | H5 | 1.8383 | 1.2513 | 2.0446 | 1.9928 | 1.9928 | H6 | 1.8383 | 1.2513 | 2.0446 | 1.9928 | 1.9928 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 66.852 | |
Li1 | B2 | H5 | 66.852 | Li1 | B2 | H6 | 66.852 | |
Li1 | H4 | B2 | 74.402 | Li1 | H5 | B2 | 74.402 | |
Li1 | H6 | B2 | 74.402 | H3 | B2 | H4 | 113.148 | |
H3 | B2 | H5 | 113.148 | H3 | B2 | H6 | 113.148 | |
H4 | B2 | H5 | 105.557 | H4 | B2 | H6 | 105.557 | |
H5 | B2 | H6 | 105.557 |