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 | -1209.602226 |
Energy at 298.15K | -1209.604853 |
HF Energy | -1209.208052 |
Nuclear repulsion energy | 188.480631 |
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 | 2315 | 2220 | 59.77 | |||
2 | A1 | 953 | 914 | 115.95 | |||
3 | A1 | 517 | 496 | 43.05 | |||
4 | A1 | 180 | 173 | 3.11 | |||
5 | A2 | 710 | 681 | 0.00 | |||
6 | B1 | 2336 | 2240 | 70.52 | |||
7 | B1 | 596 | 572 | 32.54 | |||
8 | B2 | 873 | 837 | 243.89 | |||
9 | B2 | 576 | 553 | 142.66 |
A | B | C |
---|---|---|
0.45144 | 0.08194 | 0.07116 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.784 |
H2 | -1.238 | 0.000 | 1.590 |
H3 | 1.238 | 0.000 | 1.590 |
Cl4 | 0.000 | 1.702 | -0.416 |
Cl5 | 0.000 | -1.702 | -0.416 |
Si1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4767 | 1.4767 | 2.0829 | 2.0829 | H2 | 1.4767 | 2.4751 | 2.9074 | 2.9074 | H3 | 1.4767 | 2.4751 | 2.9074 | 2.9074 | Cl4 | 2.0829 | 2.9074 | 2.9074 | 3.4044 | Cl5 | 2.0829 | 2.9074 | 2.9074 | 3.4044 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 113.869 | H2 | Si1 | Cl4 | 108.326 | |
H2 | Si1 | Cl5 | 108.326 | H3 | Si1 | Cl4 | 108.326 | |
H3 | Si1 | Cl5 | 108.326 | Cl4 | Si1 | Cl5 | 109.619 |