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 | -291.436222 |
Energy at 298.15K | -291.436391 |
HF Energy | -291.258485 |
Nuclear repulsion energy | 21.346719 |
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 | 2259 | 2259 | ||||
2 | A1 | 1616 | 1616 | ||||
3 | A1 | 958 | 958 | ||||
4 | A1 | 690 | 690 | ||||
5 | A2 | 853 | 853 | ||||
6 | B1 | 1635 | 1635 | ||||
7 | B1 | 876 | 876 | ||||
8 | B2 | 2262 | 2262 | ||||
9 | B2 | 755 | 755 |
A | B | C |
---|---|---|
2.32082 | 1.91172 | 1.65290 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -0.000 |
H2 | 0.000 | 1.208 | 0.854 |
H3 | 0.000 | -1.208 | 0.854 |
H4 | -1.208 | 0.000 | -0.854 |
H5 | 1.208 | 0.000 | -0.854 |
Si1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 1.4795 | 1.4795 | 1.4793 | 1.4793 | H2 | 1.4795 | 2.4160 | 2.4159 | 2.4159 | H3 | 1.4795 | 2.4160 | 2.4159 | 2.4159 | H4 | 1.4793 | 2.4159 | 2.4159 | 2.4157 | H5 | 1.4793 | 2.4159 | 2.4159 | 2.4157 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 109.471 | H2 | Si1 | D4 | 109.471 | |
H2 | Si1 | D5 | 109.471 | H3 | Si1 | D4 | 109.471 | |
H3 | Si1 | D5 | 109.471 | D4 | Si1 | D5 | 109.471 |