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 | -588.259530 |
Energy at 298.15K | |
HF Energy | -587.385973 |
Nuclear repulsion energy | 104.120491 |
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 | 2278 | 2278 | ||||
2 | A1 | 928 | 928 | ||||
3 | A1 | 368 | 368 | ||||
4 | E | 2294 | 2294 | ||||
4 | E | 2294 | 2294 | ||||
5 | E | 966 | 966 | ||||
5 | E | 966 | 966 | ||||
6 | E | 603 | 603 | ||||
6 | E | 603 | 603 |
A | B | C |
---|---|---|
2.86527 | 0.10742 | 0.10742 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.824 |
I2 | 0.000 | 0.000 | 0.612 |
H3 | 0.000 | 1.395 | -2.293 |
H4 | 1.208 | -0.697 | -2.293 |
H5 | -1.208 | -0.697 | -2.293 |
Si1 | I2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.4355 | 1.4717 | 1.4717 | 1.4717 | I2 | 2.4355 | 3.2222 | 3.2222 | 3.2222 | H3 | 1.4717 | 3.2222 | 2.4161 | 2.4161 | H4 | 1.4717 | 3.2222 | 2.4161 | 2.4161 | H5 | 1.4717 | 3.2222 | 2.4161 | 2.4161 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
I2 | Si1 | H3 | 108.587 | I2 | Si1 | H4 | 108.587 | |
I2 | Si1 | H5 | 108.587 | H3 | Si1 | H4 | 110.341 | |
H3 | Si1 | H5 | 110.341 | H4 | Si1 | H5 | 110.341 |