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 | -366.612418 |
Energy at 298.15K | |
HF Energy | -366.204657 |
Nuclear repulsion energy | 64.657260 |
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' | 3940 | 3888 | ||||
2 | A' | 2277 | 2247 | ||||
3 | A' | 2234 | 2205 | ||||
4 | A' | 1006 | 993 | ||||
5 | A' | 985 | 972 | ||||
6 | A' | 908 | 896 | ||||
7 | A' | 841 | 830 | ||||
8 | A' | 689 | 680 | ||||
9 | A" | 2229 | 2199 | ||||
10 | A" | 966 | 954 | ||||
11 | A" | 726 | 717 | ||||
12 | A" | 198 | 196 |
A | B | C |
---|---|---|
2.58516 | 0.45949 | 0.45067 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.030 | -0.533 | 0.000 |
O2 | 0.030 | 1.122 | 0.000 |
H3 | 1.450 | -0.932 | 0.000 |
H4 | -0.649 | -1.080 | 1.200 |
H5 | -0.649 | -1.080 | -1.200 |
H6 | -0.812 | 1.576 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6543 | 1.4754 | 1.4833 | 1.4833 | 2.2705 | O2 | 1.6543 | 2.4966 | 2.5976 | 2.5976 | 0.9566 | H3 | 1.4754 | 2.4966 | 2.4228 | 2.4228 | 3.3772 | H4 | 1.4833 | 2.5976 | 2.4228 | 2.3996 | 2.9188 | H5 | 1.4833 | 2.5976 | 2.4228 | 2.3996 | 2.9188 | H6 | 2.2705 | 0.9566 | 3.3772 | 2.9188 | 2.9188 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 118.356 | O2 | Si1 | H3 | 105.685 | |
O2 | Si1 | H4 | 111.649 | O2 | Si1 | H5 | 111.649 | |
H3 | Si1 | H4 | 109.944 | H3 | Si1 | H5 | 109.944 | |
H4 | Si1 | H5 | 107.968 |