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 | -1209.840252 |
Energy at 298.15K | |
HF Energy | -1209.262399 |
Nuclear repulsion energy | 191.302779 |
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 | 2297 | 2297 | 0.00 | |||
2 | A1 | 966 | 966 | 0.00 | |||
3 | A1 | 529 | 529 | 0.00 | |||
4 | A1 | 186 | 186 | 0.00 | |||
5 | A2 | 715 | 715 | 0.00 | |||
6 | B1 | 2310 | 2310 | 0.00 | |||
7 | B1 | 600 | 600 | 0.00 | |||
8 | B2 | 881 | 881 | 0.00 | |||
9 | B2 | 592 | 592 | 0.00 |
A | B | C |
---|---|---|
0.46693 | 0.08434 | 0.07330 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.768 |
H2 | -1.222 | 0.000 | 1.582 |
H3 | 1.222 | 0.000 | 1.582 |
Cl4 | 0.000 | 1.678 | -0.409 |
Cl5 | 0.000 | -1.678 | -0.409 |
Si1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4682 | 1.4682 | 2.0495 | 2.0495 | H2 | 1.4682 | 2.4439 | 2.8761 | 2.8761 | H3 | 1.4682 | 2.4439 | 2.8761 | 2.8761 | Cl4 | 2.0495 | 2.8761 | 2.8761 | 3.3556 | Cl5 | 2.0495 | 2.8761 | 2.8761 | 3.3556 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 112.671 | H2 | Si1 | Cl4 | 108.564 | |
H2 | Si1 | Cl5 | 108.564 | H3 | Si1 | Cl4 | 108.564 | |
H3 | Si1 | Cl5 | 108.564 | Cl4 | Si1 | Cl5 | 109.896 |