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 | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -290.784217 |
Energy at 298.15K | -290.786267 |
HF Energy | -290.640344 |
Nuclear repulsion energy | 15.642247 |
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 | 2230 | 2162 | ||||
2 | A1 | 779 | 755 | ||||
3 | E | 2267 | 2197 | ||||
3 | E | 2267 | 2197 | ||||
4 | E | 946 | 916 | ||||
4 | E | 945 | 916 |
A | B | C |
---|---|---|
4.72412 | 4.72412 | 2.79502 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.079 |
H2 | 0.000 | 1.412 | -0.371 |
H3 | 1.223 | -0.706 | -0.371 |
H4 | -1.223 | -0.706 | -0.371 |
Si1 | H2 | H3 | H4 | |
---|---|---|---|---|
Si1 | 1.4824 | 1.4824 | 1.4824 | H2 | 1.4824 | 2.4463 | 2.4463 | H3 | 1.4824 | 2.4463 | 2.4463 | H4 | 1.4824 | 2.4463 | 2.4463 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Si1 | H3 | 111.205 | H2 | Si1 | H4 | 111.205 | |
H3 | Si1 | H4 | 111.205 |