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 | -366.418855 |
Energy at 298.15K | |
HF Energy | -366.128915 |
Nuclear repulsion energy | 63.978671 |
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' | 3804 | 3649 | ||||
2 | A' | 2301 | 2207 | ||||
3 | A' | 2247 | 2156 | ||||
4 | A' | 1031 | 989 | ||||
5 | A' | 990 | 949 | ||||
6 | A' | 937 | 899 | ||||
7 | A' | 854 | 820 | ||||
8 | A' | 702 | 673 | ||||
9 | A" | 2245 | 2154 | ||||
10 | A" | 956 | 917 | ||||
11 | A" | 737 | 707 | ||||
12 | A" | 226 | 217 |
A | B | C |
---|---|---|
2.54082 | 0.44977 | 0.44071 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.031 | -0.537 | 0.000 |
O2 | 0.031 | 1.137 | 0.000 |
H3 | 1.461 | -0.940 | 0.000 |
H4 | -0.650 | -1.100 | 1.206 |
H5 | -0.650 | -1.100 | -1.206 |
H6 | -0.841 | 1.562 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6745 | 1.4854 | 1.4953 | 1.4953 | 2.2736 | O2 | 1.6745 | 2.5220 | 2.6317 | 2.6317 | 0.9703 | H3 | 1.4854 | 2.5220 | 2.4365 | 2.4365 | 3.4004 | H4 | 1.4953 | 2.6317 | 2.4365 | 2.4122 | 2.9294 | H5 | 1.4953 | 2.6317 | 2.4365 | 2.4122 | 2.9294 | H6 | 2.2736 | 0.9703 | 3.4004 | 2.9294 | 2.9294 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 115.987 | O2 | Si1 | H3 | 105.745 | |
O2 | Si1 | H4 | 112.121 | O2 | Si1 | H5 | 112.121 | |
H3 | Si1 | H4 | 109.654 | H3 | Si1 | H5 | 109.654 | |
H4 | Si1 | H5 | 107.530 |