Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1209.605071 |
Energy at 298.15K | -1209.607732 |
HF Energy | -1209.201082 |
Nuclear repulsion energy | 188.971398 |
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 | 2299 | 2178 | 67.42 | |||
2 | A1 | 958 | 908 | 131.53 | |||
3 | A1 | 527 | 499 | 48.87 | |||
4 | A1 | 187 | 177 | 3.91 | |||
5 | A2 | 723 | 685 | 0.00 | |||
6 | B1 | 2315 | 2193 | 94.56 | |||
7 | B1 | 599 | 568 | 46.98 | |||
8 | B2 | 893 | 846 | 285.68 | |||
9 | B2 | 594 | 562 | 136.76 |
A | B | C |
---|---|---|
0.45926 | 0.08201 | 0.07139 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.775 |
H2 | -1.232 | 0.000 | 1.592 |
H3 | 1.232 | 0.000 | 1.592 |
Cl4 | 0.000 | 1.702 | -0.413 |
Cl5 | 0.000 | -1.702 | -0.413 |
Si1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4782 | 1.4782 | 2.0748 | 2.0748 | H2 | 1.4782 | 2.4631 | 2.9036 | 2.9036 | H3 | 1.4782 | 2.4631 | 2.9036 | 2.9036 | Cl4 | 2.0748 | 2.9036 | 2.9036 | 3.4031 | Cl5 | 2.0748 | 2.9036 | 2.9036 | 3.4031 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 112.850 | H2 | Si1 | Cl4 | 108.449 | |
H2 | Si1 | Cl5 | 108.449 | H3 | Si1 | Cl4 | 108.449 | |
H3 | Si1 | Cl5 | 108.449 | Cl4 | Si1 | Cl5 | 110.187 |