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 | -1204.703840 |
Energy at 298.15K | -1204.706285 |
HF Energy | -1204.649733 |
Nuclear repulsion energy | 180.976629 |
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 | 2283 | 2173 | 60.10 | |||
2 | A1 | 925 | 880 | 151.44 | |||
3 | A1 | 448 | 426 | 36.14 | |||
4 | A1 | 166 | 158 | 7.66 | |||
5 | A2 | 702 | 668 | 0.00 | |||
6 | B1 | 2313 | 2202 | 89.84 | |||
7 | B1 | 545 | 518 | 44.43 | |||
8 | B2 | 859 | 818 | 284.54 | |||
9 | B2 | 508 | 484 | 98.05 |
A | B | C |
---|---|---|
0.42914 | 0.07441 | 0.06496 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.786 |
H2 | -1.237 | 0.000 | 1.600 |
H3 | 1.237 | 0.000 | 1.600 |
Cl4 | 0.000 | 1.761 | -0.418 |
Cl5 | 0.000 | -1.761 | -0.418 |
Si1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4808 | 1.4808 | 2.1334 | 2.1334 | H2 | 1.4808 | 2.4742 | 2.9503 | 2.9503 | H3 | 1.4808 | 2.4742 | 2.9503 | 2.9503 | Cl4 | 2.1334 | 2.9503 | 2.9503 | 3.5217 | Cl5 | 2.1334 | 2.9503 | 2.9503 | 3.5217 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 113.325 | H2 | Si1 | Cl4 | 108.076 | |
H2 | Si1 | Cl5 | 108.076 | H3 | Si1 | Cl4 | 108.076 | |
H3 | Si1 | Cl5 | 108.076 | Cl4 | Si1 | Cl5 | 111.255 |