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 | -1209.548787 |
Energy at 298.15K | -1209.551459 |
HF Energy | -1209.140583 |
Nuclear repulsion energy | 190.940688 |
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 | 2309 | 2241 | ||||
2 | A1 | 970 | 941 | ||||
3 | A1 | 538 | 522 | ||||
4 | A1 | 190 | 184 | ||||
5 | A2 | 727 | 706 | ||||
6 | B1 | 2327 | 2259 | ||||
7 | B1 | 609 | 592 | ||||
8 | B2 | 904 | 877 | ||||
9 | B2 | 607 | 589 |
A | B | C |
---|---|---|
0.47074 | 0.08369 | 0.07294 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.762 |
H2 | -1.232 | 0.000 | 1.585 |
H3 | 1.232 | 0.000 | 1.585 |
Cl4 | 0.000 | 1.684 | -0.407 |
Cl5 | 0.000 | -1.684 | -0.407 |
Si1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4813 | 1.4813 | 2.0503 | 2.0503 | H2 | 1.4813 | 2.4643 | 2.8847 | 2.8847 | H3 | 1.4813 | 2.4643 | 2.8847 | 2.8847 | Cl4 | 2.0503 | 2.8847 | 2.8847 | 3.3684 | Cl5 | 2.0503 | 2.8847 | 2.8847 | 3.3684 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 112.566 | H2 | Si1 | Cl4 | 108.456 | |
H2 | Si1 | Cl5 | 108.456 | H3 | Si1 | Cl4 | 108.456 | |
H3 | Si1 | Cl5 | 108.456 | Cl4 | Si1 | Cl5 | 110.454 |