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 | -2860.518125 |
Energy at 298.15K | -2860.524158 |
HF Energy | -2860.410315 |
Nuclear repulsion energy | 144.440049 |
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 | 2184 | 2048 | 65.54 | |||
2 | A1 | 921 | 864 | 367.97 | |||
3 | A1 | 390 | 366 | 26.24 | |||
4 | E | 2211 | 2074 | 129.97 | |||
4 | E | 2211 | 2074 | 129.97 | |||
5 | E | 923 | 866 | 64.65 | |||
5 | E | 923 | 866 | 64.65 | |||
6 | E | 631 | 592 | 31.10 | |||
6 | E | 631 | 592 | 31.10 |
A | B | C |
---|---|---|
2.71412 | 0.13050 | 0.13050 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.543 |
Br2 | 0.000 | 0.000 | 0.788 |
H3 | 0.000 | 1.433 | -1.993 |
H4 | 1.241 | -0.717 | -1.993 |
H5 | -1.241 | -0.717 | -1.993 |
Si1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.3309 | 1.5022 | 1.5022 | 1.5022 | Br2 | 2.3309 | 3.1284 | 3.1284 | 3.1284 | H3 | 1.5022 | 3.1284 | 2.4825 | 2.4825 | H4 | 1.5022 | 3.1284 | 2.4825 | 2.4825 | H5 | 1.5022 | 3.1284 | 2.4825 | 2.4825 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 107.428 | Br2 | Si1 | H4 | 107.428 | |
Br2 | Si1 | H5 | 107.428 | H3 | Si1 | H4 | 111.435 | |
H3 | Si1 | H5 | 111.435 | H4 | Si1 | H5 | 111.435 |