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 | -366.694341 |
Energy at 298.15K | |
HF Energy | -366.206527 |
Nuclear repulsion energy | 64.690500 |
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' | 3938 | 3772 | ||||
2 | A' | 2292 | 2195 | ||||
3 | A' | 2249 | 2154 | ||||
4 | A' | 1016 | 973 | ||||
5 | A' | 996 | 954 | ||||
6 | A' | 926 | 887 | ||||
7 | A' | 858 | 822 | ||||
8 | A' | 697 | 667 | ||||
9 | A" | 2246 | 2151 | ||||
10 | A" | 976 | 935 | ||||
11 | A" | 733 | 702 | ||||
12 | A" | 242 | 232 |
A | B | C |
---|---|---|
2.58760 | 0.45996 | 0.45105 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.030 | -0.532 | 0.000 |
O2 | 0.030 | 1.123 | 0.000 |
H3 | 1.449 | -0.932 | 0.000 |
H4 | -0.645 | -1.082 | 1.199 |
H5 | -0.645 | -1.082 | -1.199 |
H6 | -0.821 | 1.558 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6546 | 1.4739 | 1.4815 | 1.4815 | 2.2566 | O2 | 1.6546 | 2.4969 | 2.5986 | 2.5986 | 0.9563 | H3 | 1.4739 | 2.4969 | 2.4172 | 2.4172 | 3.3694 | H4 | 1.4815 | 2.5986 | 2.4172 | 2.3971 | 2.9044 | H5 | 1.4815 | 2.5986 | 2.4172 | 2.3971 | 2.9044 | H6 | 2.2566 | 0.9563 | 3.3694 | 2.9044 | 2.9044 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 117.062 | O2 | Si1 | H3 | 105.753 | |
O2 | Si1 | H4 | 111.793 | O2 | Si1 | H5 | 111.793 | |
H3 | Si1 | H4 | 109.746 | H3 | Si1 | H5 | 109.746 | |
H4 | Si1 | H5 | 107.994 |