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 | -366.630981 |
Energy at 298.15K | |
HF Energy | -366.208565 |
Nuclear repulsion energy | 64.388171 |
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' | 3896 | 3766 | ||||
2 | A' | 2279 | 2204 | ||||
3 | A' | 2236 | 2161 | ||||
4 | A' | 996 | 963 | ||||
5 | A' | 981 | 948 | ||||
6 | A' | 910 | 880 | ||||
7 | A' | 846 | 818 | ||||
8 | A' | 687 | 664 | ||||
9 | A" | 2231 | 2157 | ||||
10 | A" | 961 | 930 | ||||
11 | A" | 722 | 698 | ||||
12 | A" | 205 | 198 |
A | B | C |
---|---|---|
2.56739 | 0.45529 | 0.44645 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.030 | -0.536 | 0.000 |
O2 | 0.030 | 1.129 | 0.000 |
H3 | 1.454 | -0.932 | 0.000 |
H4 | -0.650 | -1.081 | 1.203 |
H5 | -0.650 | -1.081 | -1.203 |
H6 | -0.822 | 1.568 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6643 | 1.4778 | 1.4857 | 1.4857 | 2.2700 | O2 | 1.6643 | 2.5043 | 2.6065 | 2.6065 | 0.9593 | H3 | 1.4778 | 2.5043 | 2.4282 | 2.4282 | 3.3809 | H4 | 1.4857 | 2.6065 | 2.4282 | 2.4057 | 2.9148 | H5 | 1.4857 | 2.6065 | 2.4282 | 2.4057 | 2.9148 | H6 | 2.2700 | 0.9593 | 3.3809 | 2.9148 | 2.9148 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 117.262 | O2 | Si1 | H3 | 105.536 | |
O2 | Si1 | H4 | 111.548 | O2 | Si1 | H5 | 111.548 | |
H3 | Si1 | H4 | 110.043 | H3 | Si1 | H5 | 110.043 | |
H4 | Si1 | H5 | 108.119 |