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 | -750.515934 |
Energy at 298.15K | |
HF Energy | -750.233800 |
Nuclear repulsion energy | 86.173681 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | ?a | 995 | 960 | ||||
2 | ?a | 982 | 948 | ||||
3 | ?a | 982 | 948 | ||||
4 | A1 | 2314 | 2232 | ||||
4 | A1 | 551 | 532 | ||||
5 | E | 2326 | 2244 | ||||
5 | E | 2326 | 2244 | ||||
6 | E | 692 | 667 | ||||
6 | E | 692 | 667 |
A | B | C |
---|---|---|
2.85553 | 0.22028 | 0.22028 |
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 | 1.072 |
H3 | 0.000 | 1.397 | -1.452 |
H4 | 1.210 | -0.699 | -1.452 |
H5 | -1.210 | -0.699 | -1.452 |
Si1 | Cl2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.0627 | 1.4714 | 1.4714 | 1.4714 | Cl2 | 2.0627 | 2.8846 | 2.8846 | 2.8846 | H3 | 1.4714 | 2.8846 | 2.4203 | 2.4203 | H4 | 1.4714 | 2.8846 | 2.4203 | 2.4203 | H5 | 1.4714 | 2.8846 | 2.4203 | 2.4203 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | H3 | 108.255 | Cl2 | Si1 | H4 | 108.255 | |
Cl2 | Si1 | H5 | 108.255 | H3 | Si1 | H4 | 110.660 | |
H3 | Si1 | H5 | 110.660 | H4 | Si1 | H5 | 110.660 |