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 | -1209.178559 |
Energy at 298.15K | -1209.180990 |
HF Energy | -1209.032492 |
Nuclear repulsion energy | 179.432081 |
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 | 2255 | 2143 | 80.68 | |||
2 | A1 | 927 | 881 | 164.54 | |||
3 | A1 | 452 | 429 | 36.64 | |||
4 | A1 | 161 | 153 | 7.85 | |||
5 | A2 | 679 | 645 | 0.00 | |||
6 | B1 | 2291 | 2177 | 108.43 | |||
7 | B1 | 555 | 528 | 46.86 | |||
8 | B2 | 855 | 812 | 320.08 | |||
9 | B2 | 512 | 487 | 99.94 |
A | B | C |
---|---|---|
0.41806 | 0.07340 | 0.06395 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.821 |
H2 | -1.259 | 0.000 | 1.620 |
H3 | 1.259 | 0.000 | 1.620 |
Cl4 | 0.000 | 1.800 | -0.433 |
Cl5 | 0.000 | -1.800 | -0.433 |
Si1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
Si1 | 1.4910 | 1.4910 | 2.1937 | 2.1937 | H2 | 1.4910 | 2.5185 | 3.0065 | 3.0065 | H3 | 1.4910 | 2.5185 | 3.0065 | 3.0065 | Cl4 | 2.1937 | 3.0065 | 3.0065 | 3.5990 | Cl5 | 2.1937 | 3.0065 | 3.0065 | 3.5990 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 115.247 | H2 | Si1 | Cl4 | 107.834 | |
H2 | Si1 | Cl5 | 107.834 | H3 | Si1 | Cl4 | 107.834 | |
H3 | Si1 | Cl5 | 107.834 | Cl4 | Si1 | Cl5 | 110.231 |