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 | -750.733892 |
Energy at 298.15K | |
HF Energy | -750.259044 |
Nuclear repulsion energy | 86.085173 |
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 | 2278 | 2208 | ||||
2 | A1 | 950 | 921 | ||||
3 | A1 | 554 | 537 | ||||
4 | E | 2291 | 2220 | ||||
4 | E | 2291 | 2220 | ||||
5 | E | 976 | 946 | ||||
5 | E | 976 | 946 | ||||
6 | E | 667 | 647 | ||||
6 | E | 667 | 647 |
A | B | C |
---|---|---|
2.85381 | 0.21981 | 0.21981 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -0.991 |
Cl2 | 0.000 | 0.000 | 1.073 |
H3 | 0.000 | 1.398 | -1.457 |
H4 | 1.210 | -0.699 | -1.457 |
H5 | -1.210 | -0.699 | -1.457 |
Si1 | Cl2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.0643 | 1.4735 | 1.4735 | 1.4735 | Cl2 | 2.0643 | 2.8910 | 2.8910 | 2.8910 | H3 | 1.4735 | 2.8910 | 2.4210 | 2.4210 | H4 | 1.4735 | 2.8910 | 2.4210 | 2.4210 | H5 | 1.4735 | 2.8910 | 2.4210 | 2.4210 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | H3 | 108.451 | Cl2 | Si1 | H4 | 108.451 | |
Cl2 | Si1 | H5 | 108.451 | H3 | Si1 | H4 | 110.472 | |
H3 | Si1 | H5 | 110.472 | H4 | Si1 | H5 | 110.472 |