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 | -750.619251 |
Energy at 298.15K | |
HF Energy | -750.261912 |
Nuclear repulsion energy | 86.300641 |
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 | 2301 | 2301 | 55.14 | |||
2 | A1 | 977 | 977 | 281.86 | |||
3 | A1 | 560 | 560 | 72.67 | |||
4 | E | 2311 | 2311 | 107.39 | |||
4 | E | 2311 | 2311 | 107.39 | |||
5 | E | 982 | 982 | 66.99 | |||
5 | E | 982 | 982 | 66.99 | |||
6 | E | 678 | 678 | 28.49 | |||
6 | E | 678 | 678 | 28.49 |
A | B | C |
---|---|---|
2.86579 | 0.22098 | 0.22098 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -0.988 |
Cl2 | 0.000 | 0.000 | 1.070 |
H3 | 0.000 | 1.395 | -1.456 |
H4 | 1.208 | -0.697 | -1.456 |
H5 | -1.208 | -0.697 | -1.456 |
Si1 | Cl2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.0583 | 1.4715 | 1.4715 | 1.4715 | Cl2 | 2.0583 | 2.8863 | 2.8863 | 2.8863 | H3 | 1.4715 | 2.8863 | 2.4159 | 2.4159 | H4 | 1.4715 | 2.8863 | 2.4159 | 2.4159 | H5 | 1.4715 | 2.8863 | 2.4159 | 2.4159 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | H3 | 108.572 | Cl2 | Si1 | H4 | 108.572 | |
Cl2 | Si1 | H5 | 108.572 | H3 | Si1 | H4 | 110.355 | |
H3 | Si1 | H5 | 110.355 | H4 | Si1 | H5 | 110.355 |