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 | -366.620028 |
Energy at 298.15K | |
HF Energy | -366.206149 |
Nuclear repulsion energy | 64.480529 |
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' | 3900 | 3780 | ||||
2 | A' | 2291 | 2220 | ||||
3 | A' | 2246 | 2177 | ||||
4 | A' | 1015 | 983 | ||||
5 | A' | 992 | 961 | ||||
6 | A' | 926 | 897 | ||||
7 | A' | 852 | 826 | ||||
8 | A' | 695 | 674 | ||||
9 | A" | 2241 | 2172 | ||||
10 | A" | 970 | 940 | ||||
11 | A" | 727 | 705 | ||||
12 | A" | 213 | 207 |
A | B | C |
---|---|---|
2.57112 | 0.45699 | 0.44786 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.031 | -0.534 | 0.000 |
O2 | 0.031 | 1.128 | 0.000 |
H3 | 1.453 | -0.931 | 0.000 |
H4 | -0.647 | -1.086 | 1.200 |
H5 | -0.647 | -1.086 | -1.200 |
H6 | -0.831 | 1.549 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6617 | 1.4766 | 1.4847 | 1.4847 | 2.2542 | O2 | 1.6617 | 2.5023 | 2.6079 | 2.6079 | 0.9593 | H3 | 1.4766 | 2.5023 | 2.4235 | 2.4235 | 3.3716 | H4 | 1.4847 | 2.6079 | 2.4235 | 2.3998 | 2.9014 | H5 | 1.4847 | 2.6079 | 2.4235 | 2.3998 | 2.9014 | H6 | 2.2542 | 0.9593 | 3.3716 | 2.9014 | 2.9014 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 116.043 | O2 | Si1 | H3 | 105.601 | |
O2 | Si1 | H4 | 111.841 | O2 | Si1 | H5 | 111.841 | |
H3 | Si1 | H4 | 109.854 | H3 | Si1 | H5 | 109.854 | |
H4 | Si1 | H5 | 107.843 |