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 | -1209.638929 |
Energy at 298.15K | -1209.641599 |
HF Energy | -1209.214325 |
Nuclear repulsion energy | 190.045320 |
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 | 2313 | 2227 | ||||
2 | A1 | 956 | 921 | ||||
3 | A1 | 527 | 507 | ||||
4 | A1 | 189 | 182 | ||||
5 | A2 | 726 | 699 | ||||
6 | B1 | 2330 | 2245 | ||||
7 | B1 | 604 | 581 | ||||
8 | B2 | 896 | 863 | ||||
9 | B2 | 591 | 570 |
A | B | C |
---|---|---|
0.46600 | 0.08284 | 0.07216 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.769 |
H2 | -1.227 | 0.000 | 1.578 |
H3 | 1.227 | 0.000 | 1.578 |
Cl4 | 0.000 | 1.693 | -0.410 |
Cl5 | 0.000 | -1.693 | -0.410 |
Si1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4698 | 1.4698 | 2.0629 | 2.0629 | H2 | 1.4698 | 2.4543 | 2.8849 | 2.8849 | H3 | 1.4698 | 2.4543 | 2.8849 | 2.8849 | Cl4 | 2.0629 | 2.8849 | 2.8849 | 3.3861 | Cl5 | 2.0629 | 2.8849 | 2.8849 | 3.3861 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 113.218 | H2 | Si1 | Cl4 | 108.327 | |
H2 | Si1 | Cl5 | 108.327 | H3 | Si1 | Cl4 | 108.327 | |
H3 | Si1 | Cl5 | 108.327 | Cl4 | Si1 | Cl5 | 110.313 |