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 | -2863.388363 |
Energy at 298.15K | -2863.394452 |
HF Energy | -2863.106356 |
Nuclear repulsion energy | 148.331062 |
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 | 2252 | 2170 | 60.59 | |||
2 | A1 | 927 | 893 | 322.85 | |||
3 | A1 | 419 | 404 | 41.39 | |||
4 | E | 2270 | 2187 | 83.97 | |||
4 | E | 2270 | 2187 | 83.97 | |||
5 | E | 948 | 913 | 57.13 | |||
5 | E | 948 | 913 | 57.13 | |||
6 | E | 632 | 609 | 15.46 | |||
6 | E | 632 | 609 | 15.46 |
A | B | C |
---|---|---|
2.78982 | 0.13809 | 0.13809 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.496 |
Br2 | 0.000 | 0.000 | 0.766 |
H3 | 0.000 | 1.414 | -1.954 |
H4 | 1.224 | -0.707 | -1.954 |
H5 | -1.224 | -0.707 | -1.954 |
Si1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.2626 | 1.4860 | 1.4860 | 1.4860 | Br2 | 2.2626 | 3.0657 | 3.0657 | 3.0657 | H3 | 1.4860 | 3.0657 | 2.4486 | 2.4486 | H4 | 1.4860 | 3.0657 | 2.4486 | 2.4486 | H5 | 1.4860 | 3.0657 | 2.4486 | 2.4486 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 107.942 | Br2 | Si1 | H4 | 107.942 | |
Br2 | Si1 | H5 | 107.942 | H3 | Si1 | H4 | 110.956 | |
H3 | Si1 | H5 | 110.956 | H4 | Si1 | H5 | 110.956 |