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 | -366.717243 |
Energy at 298.15K | |
HF Energy | -366.209374 |
Nuclear repulsion energy | 64.674697 |
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' | 3926 | 3926 | ||||
2 | A' | 2288 | 2288 | ||||
3 | A' | 2246 | 2246 | ||||
4 | A' | 993 | 993 | ||||
5 | A' | 982 | 982 | ||||
6 | A' | 917 | 917 | ||||
7 | A' | 853 | 853 | ||||
8 | A' | 692 | 692 | ||||
9 | A" | 2243 | 2243 | ||||
10 | A" | 964 | 964 | ||||
11 | A" | 717 | 717 | ||||
12 | A" | 197 | 197 |
A | B | C |
---|---|---|
2.58826 | 0.45958 | 0.45080 |
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 | 1.449 | -0.932 | 0.000 |
H4 | -0.648 | -1.080 | 1.199 |
H5 | -0.648 | -1.080 | -1.199 |
H6 | -0.813 | 1.572 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6545 | 1.4744 | 1.4822 | 1.4822 | 2.2675 | O2 | 1.6545 | 2.4963 | 2.5970 | 2.5970 | 0.9557 | H3 | 1.4744 | 2.4963 | 2.4203 | 2.4203 | 3.3746 | H4 | 1.4822 | 2.5970 | 2.4203 | 2.3987 | 2.9153 | H5 | 1.4822 | 2.5970 | 2.4203 | 2.3987 | 2.9153 | H6 | 2.2675 | 0.9557 | 3.3746 | 2.9153 | 2.9153 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 118.122 | O2 | Si1 | H3 | 105.700 | |
O2 | Si1 | H4 | 111.659 | O2 | Si1 | H5 | 111.659 | |
H3 | Si1 | H4 | 109.890 | H3 | Si1 | H5 | 109.890 | |
H4 | Si1 | H5 | 108.034 |