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 | -1210.747745 |
Energy at 298.15K | -1210.742562 |
HF Energy | -1209.140934 |
Nuclear repulsion energy | 191.230989 |
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 | 2468 | 2326 | 114.27 | |||
2 | A1 | 1046 | 986 | 187.10 | |||
3 | A1 | 553 | 521 | 64.88 | |||
4 | A1 | 201 | 189 | 6.05 | |||
5 | A2 | 782 | 737 | 0.00 | |||
6 | B1 | 2479 | 2336 | 163.21 | |||
7 | B1 | 648 | 611 | 69.45 | |||
8 | B2 | 971 | 915 | 384.15 | |||
9 | B2 | 617 | 582 | 171.60 |
A | B | C |
---|---|---|
0.47336 | 0.08430 | 0.07345 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.762 |
H2 | -1.230 | 0.000 | 1.578 |
H3 | 1.230 | 0.000 | 1.578 |
Cl4 | 0.000 | 1.679 | -0.407 |
Cl5 | 0.000 | -1.679 | -0.407 |
Si1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4757 | 1.4757 | 2.0455 | 2.0455 | H2 | 1.4757 | 2.4593 | 2.8755 | 2.8755 | H3 | 1.4757 | 2.4593 | 2.8755 | 2.8755 | Cl4 | 2.0455 | 2.8755 | 2.8755 | 3.3572 | Cl5 | 2.0455 | 2.8755 | 2.8755 | 3.3572 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 112.911 | H2 | Si1 | Cl4 | 108.432 | |
H2 | Si1 | Cl5 | 108.432 | H3 | Si1 | Cl4 | 108.432 | |
H3 | Si1 | Cl5 | 108.432 | Cl4 | Si1 | Cl5 | 110.196 |