Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -34.648322 |
Energy at 298.15K | -34.652442 |
HF Energy | -34.470924 |
Nuclear repulsion energy | 17.422712 |
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 | 2654 | 2521 | 134.32 | |||
2 | A1 | 2304 | 2188 | 149.13 | |||
3 | A1 | 1262 | 1199 | 107.17 | |||
4 | A1 | 689 | 654 | 166.48 | |||
5 | E | 2293 | 2178 | 327.23 | |||
5 | E | 2293 | 2178 | 327.23 | |||
6 | E | 1311 | 1245 | 1.80 | |||
6 | E | 1311 | 1245 | 1.80 | |||
7 | E | 1134 | 1076 | 34.60 | |||
7 | E | 1134 | 1076 | 34.60 | |||
8 | E | 504 | 478 | 5.41 | |||
8 | E | 504 | 478 | 5.41 |
A | B | C |
---|---|---|
4.29520 | 0.77934 | 0.77934 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | -1.427 |
B2 | 0.000 | 0.000 | 0.505 |
H3 | 0.000 | 0.000 | 1.695 |
H4 | 0.000 | 1.139 | 0.019 |
H5 | 0.987 | -0.570 | 0.019 |
H6 | -0.987 | -0.570 | 0.019 |
Li1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Li1 | 1.9323 | 3.1222 | 1.8411 | 1.8411 | 1.8411 | B2 | 1.9323 | 1.1899 | 1.2387 | 1.2387 | 1.2387 | H3 | 3.1222 | 1.1899 | 2.0266 | 2.0266 | 2.0266 | H4 | 1.8411 | 1.2387 | 2.0266 | 1.9734 | 1.9734 | H5 | 1.8411 | 1.2387 | 2.0266 | 1.9734 | 1.9734 | H6 | 1.8411 | 1.2387 | 2.0266 | 1.9734 | 1.9734 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | B2 | H3 | 180.000 | Li1 | B2 | H4 | 66.894 | |
Li1 | B2 | H5 | 66.894 | Li1 | B2 | H6 | 66.894 | |
Li1 | H4 | B2 | 74.873 | Li1 | H5 | B2 | 74.873 | |
Li1 | H6 | B2 | 74.873 | H3 | B2 | H4 | 113.106 | |
H3 | B2 | H5 | 113.106 | H3 | B2 | H6 | 113.106 | |
H4 | B2 | H5 | 105.605 | H4 | B2 | H6 | 105.605 | |
H5 | B2 | H6 | 105.605 |