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 | -34.706074 |
Energy at 298.15K | -34.710183 |
HF Energy | -34.668868 |
Nuclear repulsion energy | 17.309122 |
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 | 2662 | 2526 | 123.30 | |||
2 | A1 | 2297 | 2180 | 166.84 | |||
3 | A1 | 1258 | 1194 | 104.12 | |||
4 | A1 | 699 | 664 | 146.76 | |||
5 | E | 2261 | 2146 | 370.38 | |||
5 | E | 2261 | 2146 | 370.33 | |||
6 | E | 1306 | 1240 | 3.39 | |||
6 | E | 1306 | 1240 | 3.38 | |||
7 | E | 1150 | 1091 | 31.19 | |||
7 | E | 1150 | 1091 | 31.19 | |||
8 | E | 504 | 478 | 1.53 | |||
8 | E | 504 | 478 | 1.53 |
A | B | C |
---|---|---|
4.22341 | 0.76889 | 0.76889 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | -1.438 |
B2 | 0.000 | 0.000 | 0.507 |
H3 | 0.000 | 0.000 | 1.703 |
H4 | 0.000 | 1.149 | 0.026 |
H5 | 0.995 | -0.574 | 0.026 |
H6 | -0.995 | -0.574 | 0.026 |
Li1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Li1 | 1.9451 | 3.1407 | 1.8607 | 1.8607 | 1.8607 | B2 | 1.9451 | 1.1956 | 1.2458 | 1.2458 | 1.2458 | H3 | 3.1407 | 1.1956 | 2.0329 | 2.0329 | 2.0329 | H4 | 1.8607 | 1.2458 | 2.0329 | 1.9901 | 1.9901 | H5 | 1.8607 | 1.2458 | 2.0329 | 1.9901 | 1.9901 | H6 | 1.8607 | 1.2458 | 2.0329 | 1.9901 | 1.9901 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 67.264 | |
Li1 | B2 | H5 | 67.264 | Li1 | B2 | H6 | 67.264 | |
Li1 | H4 | B2 | 74.603 | Li1 | H5 | B2 | 74.603 | |
Li1 | H6 | B2 | 74.603 | H3 | B2 | H4 | 112.736 | |
H3 | B2 | H5 | 112.736 | H3 | B2 | H6 | 112.736 | |
H4 | B2 | H5 | 106.018 | H4 | B2 | H6 | 106.018 | |
H5 | B2 | H6 | 106.018 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Li | 0.275 | |||
2 | B | -0.159 | |||
3 | H | -0.056 | |||
4 | H | -0.020 | |||
5 | H | -0.020 | |||
6 | H | -0.020 |
x | y | z | |
---|---|---|---|
x | 3.508 | 0.000 | 0.000 |
y | 0.000 | 3.508 | 0.000 |
z | 0.000 | 0.000 | 4.473 |
<r2> | 21.157 |
---|---|
(<r2>)1/2 | 4.600 |