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 | -366.600226 |
Energy at 298.15K | |
HF Energy | -366.204915 |
Nuclear repulsion energy | 64.794226 |
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' | 3982 | 3756 | 94.21 | |||
2 | A' | 2286 | 2156 | 100.98 | |||
3 | A' | 2245 | 2117 | 96.40 | |||
4 | A' | 1014 | 956 | 195.99 | |||
5 | A' | 993 | 936 | 103.75 | |||
6 | A' | 914 | 862 | 13.94 | |||
7 | A' | 850 | 802 | 198.36 | |||
8 | A' | 695 | 655 | 72.07 | |||
9 | A" | 2238 | 2111 | 171.69 | |||
10 | A" | 974 | 918 | 79.01 | |||
11 | A" | 735 | 693 | 69.05 | |||
12 | A" | 198 | 187 | 103.25 |
A | B | C |
---|---|---|
2.59367 | 0.46152 | 0.45277 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.030 | -0.531 | 0.000 |
O2 | 0.030 | 1.118 | 0.000 |
H3 | 1.448 | -0.934 | 0.000 |
H4 | -0.650 | -1.076 | 1.199 |
H5 | -0.650 | -1.076 | -1.199 |
H6 | -0.805 | 1.580 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6497 | 1.4742 | 1.4819 | 1.4819 | 2.2701 | O2 | 1.6497 | 2.4945 | 2.5915 | 2.5915 | 0.9539 | H3 | 1.4742 | 2.4945 | 2.4204 | 2.4204 | 3.3754 | H4 | 1.4819 | 2.5915 | 2.4204 | 2.3977 | 2.9181 | H5 | 1.4819 | 2.5915 | 2.4204 | 2.3977 | 2.9181 | H6 | 2.2701 | 0.9539 | 3.3754 | 2.9181 | 2.9181 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 118.921 | O2 | Si1 | H3 | 105.842 | |
O2 | Si1 | H4 | 111.576 | O2 | Si1 | H5 | 111.576 | |
H3 | Si1 | H4 | 109.927 | H3 | Si1 | H5 | 109.927 | |
H4 | Si1 | H5 | 107.989 |