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 | -366.229251 |
Energy at 298.15K | |
HF Energy | -366.042839 |
Nuclear repulsion energy | 62.333682 |
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' | 3881 | 3629 | 54.71 | |||
2 | A' | 2231 | 2086 | 137.24 | |||
3 | A' | 2166 | 2025 | 117.25 | |||
4 | A' | 1006 | 941 | 215.37 | |||
5 | A' | 964 | 902 | 154.04 | |||
6 | A' | 920 | 860 | 67.49 | |||
7 | A' | 747 | 698 | 144.11 | |||
8 | A' | 687 | 642 | 104.66 | |||
9 | A" | 2166 | 2025 | 234.27 | |||
10 | A" | 936 | 875 | 105.92 | |||
11 | A" | 702 | 656 | 96.56 | |||
12 | A" | 228 | 213 | 211.74 |
A | B | C |
---|---|---|
2.53369 | 0.41897 | 0.41254 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.028 | -0.563 | 0.000 |
O2 | 0.028 | 1.170 | 0.000 |
H3 | 1.472 | -0.960 | 0.000 |
H4 | -0.664 | -1.118 | 1.223 |
H5 | -0.664 | -1.118 | -1.223 |
H6 | -0.759 | 1.727 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.7333 | 1.4979 | 1.5106 | 1.5106 | 2.4220 | O2 | 1.7333 | 2.5733 | 2.6851 | 2.6851 | 0.9646 | H3 | 1.4979 | 2.5733 | 2.4668 | 2.4668 | 3.4929 | H4 | 1.5106 | 2.6851 | 2.4668 | 2.4454 | 3.0985 | H5 | 1.5106 | 2.6851 | 2.4668 | 2.4454 | 3.0985 | H6 | 2.4220 | 0.9646 | 3.4929 | 3.0985 | 3.0985 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 125.291 | O2 | Si1 | H3 | 105.346 | |
O2 | Si1 | H4 | 111.552 | O2 | Si1 | H5 | 111.552 | |
H3 | Si1 | H4 | 110.158 | H3 | Si1 | H5 | 110.158 | |
H4 | Si1 | H5 | 108.076 |