Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -366.698031 |
Energy at 298.15K | |
HF Energy | -366.209158 |
Nuclear repulsion energy | 64.756397 |
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' | 3975 | 3780 | 89.77 | |||
2 | A' | 2289 | 2177 | 100.12 | |||
3 | A' | 2252 | 2141 | 95.38 | |||
4 | A' | 1009 | 959 | 150.72 | |||
5 | A' | 995 | 946 | 141.46 | |||
6 | A' | 915 | 870 | 15.99 | |||
7 | A' | 860 | 818 | 191.83 | |||
8 | A' | 698 | 664 | 69.18 | |||
9 | A" | 2246 | 2136 | 169.57 | |||
10 | A" | 985 | 936 | 73.75 | |||
11 | A" | 735 | 699 | 72.63 | |||
12 | A" | 198 | 188 | 98.00 |
A | B | C |
---|---|---|
2.59145 | 0.46069 | 0.45201 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.030 | -0.533 | 0.000 |
O2 | 0.030 | 1.120 | 0.000 |
H3 | 1.448 | -0.932 | 0.000 |
H4 | -0.648 | -1.073 | 1.200 |
H5 | -0.648 | -1.073 | -1.200 |
H6 | -0.809 | 1.573 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6526 | 1.4734 | 1.4804 | 1.4804 | 2.2661 | O2 | 1.6526 | 2.4944 | 2.5904 | 2.5904 | 0.9528 | H3 | 1.4734 | 2.4944 | 2.4194 | 2.4194 | 3.3713 | H4 | 1.4804 | 2.5904 | 2.4194 | 2.3994 | 2.9098 | H5 | 1.4804 | 2.5904 | 2.4194 | 2.3994 | 2.9098 | H6 | 2.2661 | 0.9528 | 3.3713 | 2.9098 | 2.9098 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 118.365 | O2 | Si1 | H3 | 105.729 | |
O2 | Si1 | H4 | 111.426 | O2 | Si1 | H5 | 111.426 | |
H3 | Si1 | H4 | 109.991 | H3 | Si1 | H5 | 109.991 | |
H4 | Si1 | H5 | 108.270 |