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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1209.622542 |
Energy at 298.15K | -1209.625209 |
HF Energy | -1209.201098 |
Nuclear repulsion energy | 189.187239 |
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 | 2312 | 2312 | 67.92 | |||
2 | A1 | 960 | 960 | 131.70 | |||
3 | A1 | 528 | 528 | 48.99 | |||
4 | A1 | 188 | 188 | 3.91 | |||
5 | A2 | 725 | 725 | 0.00 | |||
6 | B1 | 2329 | 2329 | 95.18 | |||
7 | B1 | 600 | 600 | 47.28 | |||
8 | B2 | 894 | 894 | 286.50 | |||
9 | B2 | 596 | 596 | 136.94 |
A | B | C |
---|---|---|
0.46040 | 0.08220 | 0.07156 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.773 |
H2 | -1.231 | 0.000 | 1.591 |
H3 | 1.231 | 0.000 | 1.591 |
Cl4 | 0.000 | 1.700 | -0.412 |
Cl5 | 0.000 | -1.700 | -0.412 |
Si1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4777 | 1.4777 | 2.0723 | 2.0723 | H2 | 1.4777 | 2.4615 | 2.9012 | 2.9012 | H3 | 1.4777 | 2.4615 | 2.9012 | 2.9012 | Cl4 | 2.0723 | 2.9012 | 2.9012 | 3.3992 | Cl5 | 2.0723 | 2.9012 | 2.9012 | 3.3992 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 112.792 | H2 | Si1 | Cl4 | 108.460 | |
H2 | Si1 | Cl5 | 108.460 | H3 | Si1 | Cl4 | 108.460 | |
H3 | Si1 | Cl5 | 108.460 | Cl4 | Si1 | Cl5 | 110.203 |