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 | -1668.532174 |
Energy at 298.15K | -1668.533955 |
HF Energy | -1668.095865 |
Nuclear repulsion energy | 338.090630 |
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 | 2433 | 2253 | 96.81 | |||
2 | A1 | 516 | 478 | 38.67 | |||
3 | A1 | 265 | 245 | 15.48 | |||
4 | E | 858 | 794 | 192.63 | |||
4 | E | 858 | 794 | 192.63 | |||
5 | E | 632 | 585 | 163.27 | |||
5 | E | 632 | 585 | 163.27 | |||
6 | E | 183 | 169 | 3.80 | |||
6 | E | 183 | 169 | 3.80 |
A | B | C |
---|---|---|
0.08129 | 0.08129 | 0.04359 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.499 |
H2 | 0.000 | 0.000 | 1.964 |
Cl3 | 0.000 | 1.920 | -0.175 |
Cl4 | 1.663 | -0.960 | -0.175 |
Cl5 | -1.663 | -0.960 | -0.175 |
Si1 | H2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4650 | 2.0349 | 2.0349 | 2.0349 | H2 | 1.4650 | 2.8745 | 2.8745 | 2.8745 | Cl3 | 2.0349 | 2.8745 | 3.3254 | 3.3254 | Cl4 | 2.0349 | 2.8745 | 3.3254 | 3.3254 | Cl5 | 2.0349 | 2.8745 | 3.3254 | 3.3254 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | Cl3 | 109.350 | H2 | Si1 | Cl4 | 109.350 | |
H2 | Si1 | Cl5 | 109.350 | Cl3 | Si1 | Cl4 | 109.592 | |
Cl3 | Si1 | Cl5 | 109.592 | Cl4 | Si1 | Cl5 | 109.592 |