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 | -750.472768 |
Energy at 298.15K | |
HF Energy | -750.226768 |
Nuclear repulsion energy | 86.052809 |
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 | 2259 | 2158 | 51.55 | |||
2 | A1 | 975 | 931 | 329.18 | |||
3 | A1 | 553 | 528 | 77.07 | |||
4 | E | 2272 | 2170 | 102.06 | |||
4 | E | 2272 | 2170 | 102.06 | |||
5 | E | 965 | 922 | 75.10 | |||
5 | E | 965 | 922 | 75.10 | |||
6 | E | 687 | 656 | 34.63 | |||
6 | E | 687 | 656 | 34.63 |
A | B | C |
---|---|---|
2.82157 | 0.22004 | 0.22004 |
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 | 1.406 | -1.453 |
H4 | 1.217 | -0.703 | -1.453 |
H5 | -1.217 | -0.703 | -1.453 |
Si1 | Cl2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.0633 | 1.4796 | 1.4796 | 1.4796 | Cl2 | 2.0633 | 2.8899 | 2.8899 | 2.8899 | H3 | 1.4796 | 2.8899 | 2.4348 | 2.4348 | H4 | 1.4796 | 2.8899 | 2.4348 | 2.4348 | H5 | 1.4796 | 2.8899 | 2.4348 | 2.4348 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | H3 | 108.182 | Cl2 | Si1 | H4 | 108.182 | |
Cl2 | Si1 | H5 | 108.182 | H3 | Si1 | H4 | 110.729 | |
H3 | Si1 | H5 | 110.729 | H4 | Si1 | H5 | 110.729 |
Electronic state