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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -291.437350 |
Energy at 298.15K | -291.437523 |
HF Energy | -291.260544 |
Nuclear repulsion energy | 21.298885 |
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 | 2254 | 2197 | ||||
2 | A1 | 1613 | 1572 | ||||
3 | A1 | 957 | 933 | ||||
4 | A1 | 689 | 672 | ||||
5 | A2 | 852 | 831 | ||||
6 | B1 | 1633 | 1592 | ||||
7 | B1 | 875 | 853 | ||||
8 | B2 | 2258 | 2201 | ||||
9 | B2 | 754 | 735 |
A | B | C |
---|---|---|
2.31099 | 1.90372 | 1.64604 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -0.000 |
H2 | 0.000 | 1.211 | 0.856 |
H3 | 0.000 | -1.211 | 0.856 |
H4 | -1.210 | 0.000 | -0.856 |
H5 | 1.210 | 0.000 | -0.856 |
Si1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 1.4827 | 1.4827 | 1.4823 | 1.4823 | H2 | 1.4827 | 2.4212 | 2.4210 | 2.4210 | H3 | 1.4827 | 2.4212 | 2.4210 | 2.4210 | H4 | 1.4823 | 2.4210 | 2.4210 | 2.4207 | H5 | 1.4823 | 2.4210 | 2.4210 | 2.4207 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 109.471 | H2 | Si1 | D4 | 109.471 | |
H2 | Si1 | D5 | 109.471 | H3 | Si1 | D4 | 109.471 | |
H3 | Si1 | D5 | 109.471 | D4 | Si1 | D5 | 109.471 |