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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -750.445033 |
Energy at 298.15K | |
HF Energy | -750.182995 |
Nuclear repulsion energy | 85.896953 |
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 | 2281 | 2214 | ||||
2 | A1 | 973 | 944 | ||||
3 | A1 | 562 | 545 | ||||
4 | E | 2299 | 2231 | ||||
4 | E | 2298 | 2231 | ||||
5 | E | 959 | 931 | ||||
5 | E | 959 | 931 | ||||
6 | E | 672 | 652 | ||||
6 | E | 672 | 652 |
A | B | C |
---|---|---|
2.81221 | 0.21937 | 0.21937 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -0.990 |
Cl2 | 0.000 | 0.000 | 1.074 |
H3 | 0.000 | 1.408 | -1.466 |
H4 | 1.219 | -0.704 | -1.466 |
H5 | -1.219 | -0.704 | -1.466 |
Si1 | Cl2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.0646 | 1.4863 | 1.4863 | 1.4863 | Cl2 | 2.0646 | 2.9047 | 2.9047 | 2.9047 | H3 | 1.4863 | 2.9047 | 2.4388 | 2.4388 | H4 | 1.4863 | 2.9047 | 2.4388 | 2.4388 | H5 | 1.4863 | 2.9047 | 2.4388 | 2.4388 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | H3 | 108.678 | Cl2 | Si1 | H4 | 108.678 | |
Cl2 | Si1 | H5 | 108.678 | H3 | Si1 | H4 | 110.253 | |
H3 | Si1 | H5 | 110.253 | H4 | Si1 | H5 | 110.253 |