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 | -750.634427 |
Energy at 298.15K | |
HF Energy | -750.261879 |
Nuclear repulsion energy | 86.170554 |
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 | 2272 | 2194 | ||||
2 | A1 | 966 | 933 | ||||
3 | A1 | 556 | 537 | ||||
4 | E | 2283 | 2205 | ||||
4 | E | 2282 | 2205 | ||||
5 | E | 970 | 937 | ||||
5 | E | 970 | 937 | ||||
6 | E | 670 | 647 | ||||
6 | E | 670 | 647 |
A | B | C |
---|---|---|
2.85381 | 0.22038 | 0.22038 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -0.989 |
Cl2 | 0.000 | 0.000 | 1.072 |
H3 | 0.000 | 1.398 | -1.460 |
H4 | 1.210 | -0.699 | -1.460 |
H5 | -1.210 | -0.699 | -1.460 |
Si1 | Cl2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.0608 | 1.4749 | 1.4749 | 1.4749 | Cl2 | 2.0608 | 2.8919 | 2.8919 | 2.8919 | H3 | 1.4749 | 2.8919 | 2.4210 | 2.4210 | H4 | 1.4749 | 2.8919 | 2.4210 | 2.4210 | H5 | 1.4749 | 2.8919 | 2.4210 | 2.4210 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | H3 | 108.615 | Cl2 | Si1 | H4 | 108.615 | |
Cl2 | Si1 | H5 | 108.615 | H3 | Si1 | H4 | 110.314 | |
H3 | Si1 | H5 | 110.314 | H4 | Si1 | H5 | 110.314 |