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 | -366.477866 |
Energy at 298.15K | |
HF Energy | -366.152018 |
Nuclear repulsion energy | 63.632491 |
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' | 3909 | 3703 | 70.83 | |||
2 | A' | 2287 | 2166 | 103.87 | |||
3 | A' | 2242 | 2124 | 89.30 | |||
4 | A' | 1024 | 970 | 216.95 | |||
5 | A' | 981 | 929 | 116.82 | |||
6 | A' | 934 | 885 | 78.97 | |||
7 | A' | 844 | 799 | 105.89 | |||
8 | A' | 699 | 662 | 72.78 | |||
9 | A" | 2238 | 2120 | 175.56 | |||
10 | A" | 955 | 904 | 90.73 | |||
11 | A" | 730 | 692 | 82.09 | |||
12 | A" | 228 | 216 | 105.75 |
A | B | C |
---|---|---|
2.53640 | 0.44281 | 0.43387 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.031 | -0.543 | 0.000 |
O2 | 0.031 | 1.150 | 0.000 |
H3 | 1.461 | -0.941 | 0.000 |
H4 | -0.650 | -1.099 | 1.206 |
H5 | -0.650 | -1.099 | -1.206 |
H6 | -0.848 | 1.546 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6934 | 1.4836 | 1.4922 | 1.4922 | 2.2665 | O2 | 1.6934 | 2.5325 | 2.6411 | 2.6411 | 0.9642 | H3 | 1.4836 | 2.5325 | 2.4361 | 2.4361 | 3.3928 | H4 | 1.4922 | 2.6411 | 2.4361 | 2.4118 | 2.9131 | H5 | 1.4922 | 2.6411 | 2.4361 | 2.4118 | 2.9131 | H6 | 2.2665 | 0.9642 | 3.3928 | 2.9131 | 2.9131 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 114.222 | O2 | Si1 | H3 | 105.526 | |
O2 | Si1 | H4 | 111.853 | O2 | Si1 | H5 | 111.853 | |
H3 | Si1 | H4 | 109.890 | H3 | Si1 | H5 | 109.890 | |
H4 | Si1 | H5 | 107.824 |