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 | -750.776465 |
Energy at 298.15K | |
HF Energy | -750.267639 |
Nuclear repulsion energy | 86.566950 |
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 | 2351 | 2270 | ||||
2 | ?a | 2351 | 2270 | ||||
3 | ?a | 2345 | 2264 | ||||
4 | ?a | 979 | 945 | ||||
4 | ?a | 978 | 945 | ||||
5 | ?a | 970 | 937 | ||||
5 | A1 | 555 | 536 | ||||
6 | E | 677 | 654 | ||||
6 | E | 677 | 654 |
A | B | C |
---|---|---|
2.89589 | 0.22212 | 0.22212 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -0.986 |
Cl2 | 0.000 | 0.000 | 1.068 |
H3 | 0.000 | 1.388 | -1.448 |
H4 | 1.202 | -0.694 | -1.448 |
H5 | -1.202 | -0.694 | -1.448 |
Si1 | Cl2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.0539 | 1.4626 | 1.4626 | 1.4626 | Cl2 | 2.0539 | 2.8735 | 2.8735 | 2.8735 | H3 | 1.4626 | 2.8735 | 2.4033 | 2.4033 | H4 | 1.4626 | 2.8735 | 2.4033 | 2.4033 | H5 | 1.4626 | 2.8735 | 2.4033 | 2.4033 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | H3 | 108.428 | Cl2 | Si1 | H4 | 108.428 | |
Cl2 | Si1 | H5 | 108.428 | H3 | Si1 | H4 | 110.494 | |
H3 | Si1 | H5 | 110.494 | H4 | Si1 | H5 | 110.494 |