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 | -366.534753 |
Energy at 298.15K | |
HF Energy | -366.165153 |
Nuclear repulsion energy | 63.313825 |
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' | 3846 | 3846 | ||||
2 | A' | 2292 | 2292 | ||||
3 | A' | 2246 | 2246 | ||||
4 | A' | 985 | 985 | ||||
5 | A' | 969 | 969 | ||||
6 | A' | 927 | 927 | ||||
7 | A' | 812 | 812 | ||||
8 | A' | 679 | 679 | ||||
9 | A" | 2248 | 2248 | ||||
10 | A" | 952 | 952 | ||||
11 | A" | 709 | 709 | ||||
12 | A" | 187 | 187 |
A | B | C |
---|---|---|
2.53068 | 0.43677 | 0.42829 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.031 | -0.551 | 0.000 |
O2 | 0.031 | 1.157 | 0.000 |
H3 | 1.463 | -0.930 | 0.000 |
H4 | -0.651 | -1.091 | 1.210 |
H5 | -0.651 | -1.091 | -1.210 |
H6 | -0.841 | 1.571 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.7077 | 1.4818 | 1.4899 | 1.4899 | 2.2937 | O2 | 1.7077 | 2.5311 | 2.6423 | 2.6423 | 0.9653 | H3 | 1.4818 | 2.5311 | 2.4410 | 2.4410 | 3.4005 | H4 | 1.4899 | 2.6423 | 2.4410 | 2.4190 | 2.9300 | H5 | 1.4899 | 2.6423 | 2.4410 | 2.4190 | 2.9300 | H6 | 2.2937 | 0.9653 | 3.4005 | 2.9300 | 2.9300 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 115.384 | O2 | Si1 | H3 | 104.822 | |
O2 | Si1 | H4 | 111.268 | O2 | Si1 | H5 | 111.268 | |
H3 | Si1 | H4 | 110.459 | H3 | Si1 | H5 | 110.459 | |
H4 | Si1 | H5 | 108.550 |