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 | -1203.963149 |
Energy at 298.15K | -1203.965901 |
HF Energy | -1203.555362 |
Nuclear repulsion energy | 192.404574 |
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 | 2375 | 2375 | 74.56 | |||
2 | A1 | 995 | 995 | 142.73 | |||
3 | A1 | 555 | 555 | 51.11 | |||
4 | A1 | 198 | 198 | 5.27 | |||
5 | A2 | 762 | 762 | 0.00 | |||
6 | B1 | 2389 | 2389 | 102.40 | |||
7 | B1 | 623 | 623 | 56.30 | |||
8 | B2 | 936 | 936 | 326.53 | |||
9 | B2 | 626 | 626 | 133.07 |
A | B | C |
---|---|---|
0.48023 | 0.08483 | 0.07401 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.754 |
H2 | -1.225 | 0.000 | 1.573 |
H3 | 1.225 | 0.000 | 1.573 |
Cl4 | 0.000 | 1.673 | -0.403 |
Cl5 | 0.000 | -1.673 | -0.403 |
Si1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4735 | 1.4735 | 2.0337 | 2.0337 | H2 | 1.4735 | 2.4496 | 2.8639 | 2.8639 | H3 | 1.4735 | 2.4496 | 2.8639 | 2.8639 | Cl4 | 2.0337 | 2.8639 | 2.8639 | 3.3456 | Cl5 | 2.0337 | 2.8639 | 2.8639 | 3.3456 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 112.457 | H2 | Si1 | Cl4 | 108.430 | |
H2 | Si1 | Cl5 | 108.430 | H3 | Si1 | Cl4 | 108.430 | |
H3 | Si1 | Cl5 | 108.430 | Cl4 | Si1 | Cl5 | 110.677 |