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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -364.508414 |
Energy at 298.15K | |
HF Energy | -364.292281 |
Nuclear repulsion energy | 64.392556 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3670 | 3510 | 37.50 | |||
2 | A' | 2344 | 2242 | 111.05 | |||
3 | A' | 2290 | 2191 | 107.99 | |||
4 | A' | 1101 | 1053 | 260.32 | |||
5 | A' | 995 | 952 | 119.40 | |||
6 | A' | 969 | 927 | 4.65 | |||
7 | A' | 833 | 797 | 189.71 | |||
8 | A' | 737 | 705 | 157.93 | |||
9 | A" | 2283 | 2184 | 190.99 | |||
10 | A" | 958 | 917 | 105.11 | |||
11 | A" | 784 | 750 | 108.97 | |||
12 | A" | 279 | 267 | 152.71 |
A | B | C |
---|---|---|
2.61017 | 0.45535 | 0.44723 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.028 | -0.532 | 0.000 |
O2 | 0.028 | 1.120 | 0.000 |
H3 | 1.451 | -0.942 | 0.000 |
H4 | -0.642 | -1.115 | 1.198 |
H5 | -0.642 | -1.115 | -1.198 |
H6 | -0.792 | 1.658 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6512 | 1.4806 | 1.4916 | 1.4916 | 2.3387 | O2 | 1.6512 | 2.5045 | 2.6226 | 2.6226 | 0.9816 | H3 | 1.4806 | 2.5045 | 2.4176 | 2.4176 | 3.4339 | H4 | 1.4916 | 2.6226 | 2.4176 | 2.3962 | 3.0249 | H5 | 1.4916 | 2.6226 | 2.4176 | 2.3962 | 3.0249 | H6 | 2.3387 | 0.9816 | 3.4339 | 3.0249 | 3.0249 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 123.293 | O2 | Si1 | H3 | 106.073 | |
O2 | Si1 | H4 | 113.026 | O2 | Si1 | H5 | 113.026 | |
H3 | Si1 | H4 | 108.866 | H3 | Si1 | H5 | 108.866 | |
H4 | Si1 | H5 | 106.883 |