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 | -366.623453 |
Energy at 298.15K | |
HF Energy | -366.210278 |
Nuclear repulsion energy | 64.649759 |
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' | 3901 | 3901 | ||||
2 | A' | 2295 | 2295 | ||||
3 | A' | 2253 | 2253 | ||||
4 | A' | 1014 | 1014 | ||||
5 | A' | 994 | 994 | ||||
6 | A' | 922 | 922 | ||||
7 | A' | 853 | 853 | ||||
8 | A' | 695 | 695 | ||||
9 | A" | 2247 | 2247 | ||||
10 | A" | 973 | 973 | ||||
11 | A" | 729 | 729 | ||||
12 | A" | 213 | 213 |
A | B | C |
---|---|---|
2.58486 | 0.45949 | 0.45037 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.031 | -0.532 | 0.000 |
O2 | 0.031 | 1.124 | 0.000 |
H3 | 1.449 | -0.932 | 0.000 |
H4 | -0.647 | -1.081 | 1.197 |
H5 | -0.647 | -1.081 | -1.197 |
H6 | -0.826 | 1.554 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6564 | 1.4733 | 1.4810 | 1.4810 | 2.2551 | O2 | 1.6564 | 2.4978 | 2.5990 | 2.5990 | 0.9585 | H3 | 1.4733 | 2.4978 | 2.4179 | 2.4179 | 3.3696 | H4 | 1.4810 | 2.5990 | 2.4179 | 2.3945 | 2.8995 | H5 | 1.4810 | 2.5990 | 2.4179 | 2.3945 | 2.8995 | H6 | 2.2551 | 0.9585 | 3.3696 | 2.8995 | 2.8995 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 116.625 | O2 | Si1 | H3 | 105.750 | |
O2 | Si1 | H4 | 111.748 | O2 | Si1 | H5 | 111.748 | |
H3 | Si1 | H4 | 109.856 | H3 | Si1 | H5 | 109.856 | |
H4 | Si1 | H5 | 107.878 |