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 | -366.712824 |
Energy at 298.15K | |
HF Energy | -366.208897 |
Nuclear repulsion energy | 64.588343 |
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' | 3924 | 3924 | ||||
2 | A' | 2279 | 2279 | ||||
3 | A' | 2239 | 2239 | ||||
4 | A' | 1001 | 1001 | ||||
5 | A' | 984 | 984 | ||||
6 | A' | 907 | 907 | ||||
7 | A' | 848 | 848 | ||||
8 | A' | 690 | 690 | ||||
9 | A" | 2235 | 2235 | ||||
10 | A" | 976 | 976 | ||||
11 | A" | 724 | 724 | ||||
12 | A" | 194 | 194 |
A | B | C |
---|---|---|
2.58224 | 0.45814 | 0.44939 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.030 | -0.534 | 0.000 |
O2 | 0.030 | 1.124 | 0.000 |
H3 | 1.451 | -0.929 | 0.000 |
H4 | -0.647 | -1.078 | 1.201 |
H5 | -0.647 | -1.078 | -1.201 |
H6 | -0.816 | 1.569 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6584 | 1.4747 | 1.4818 | 1.4818 | 2.2674 | O2 | 1.6584 | 2.4971 | 2.5978 | 2.5978 | 0.9561 | H3 | 1.4747 | 2.4971 | 2.4220 | 2.4220 | 3.3739 | H4 | 1.4818 | 2.5978 | 2.4220 | 2.4014 | 2.9116 | H5 | 1.4818 | 2.5978 | 2.4220 | 2.4014 | 2.9116 | H6 | 2.2674 | 0.9561 | 3.3739 | 2.9116 | 2.9116 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 117.757 | O2 | Si1 | H3 | 105.541 | |
O2 | Si1 | H4 | 111.513 | O2 | Si1 | H5 | 111.513 | |
H3 | Si1 | H4 | 110.006 | H3 | Si1 | H5 | 110.006 | |
H4 | Si1 | H5 | 108.251 |