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 | TD | 1A1 |
hartrees | |
---|---|
Energy at 0K | -291.390817 |
Energy at 298.15K | -291.394404 |
HF Energy | -291.242893 |
Nuclear repulsion energy | 21.199506 |
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 | 2255 | 2180 | ||||
2 | E | 984 | 951 | ||||
2 | E | 984 | 951 | ||||
3 | T2 | 2267 | 2192 | ||||
3 | T2 | 2267 | 2192 | ||||
3 | T2 | 2267 | 2192 | ||||
4 | T2 | 930 | 900 | ||||
4 | T2 | 930 | 900 | ||||
4 | T2 | 930 | 900 |
A | B | C |
---|---|---|
2.82769 | 2.82769 | 2.82769 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.000 |
H2 | 0.860 | 0.860 | 0.860 |
H3 | -0.860 | -0.860 | 0.860 |
H4 | -0.860 | 0.860 | -0.860 |
H5 | 0.860 | -0.860 | -0.860 |
Si1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 1.4894 | 1.4894 | 1.4894 | 1.4894 | H2 | 1.4894 | 2.4321 | 2.4321 | 2.4321 | H3 | 1.4894 | 2.4321 | 2.4321 | 2.4321 | H4 | 1.4894 | 2.4321 | 2.4321 | 2.4321 | H5 | 1.4894 | 2.4321 | 2.4321 | 2.4321 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 109.471 | H2 | Si1 | H4 | 109.471 | |
H2 | Si1 | H5 | 109.471 | H3 | Si1 | H4 | 109.471 | |
H3 | Si1 | H5 | 109.471 | H4 | Si1 | H5 | 109.471 |