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 | -366.413683 |
Energy at 298.15K | |
HF Energy | -366.129181 |
Nuclear repulsion energy | 64.071204 |
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' | 3838 | 3624 | 66.40 | |||
2 | A' | 2310 | 2182 | 134.67 | |||
3 | A' | 2260 | 2134 | 111.09 | |||
4 | A' | 1035 | 977 | 220.42 | |||
5 | A' | 994 | 939 | 134.20 | |||
6 | A' | 938 | 886 | 105.90 | |||
7 | A' | 862 | 814 | 134.90 | |||
8 | A' | 705 | 666 | 73.33 | |||
9 | A" | 2256 | 2131 | 218.43 | |||
10 | A" | 961 | 908 | 97.55 | |||
11 | A" | 742 | 700 | 87.92 | |||
12 | A" | 220 | 208 | 127.91 |
A | B | C |
---|---|---|
2.54705 | 0.45107 | 0.44207 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.031 | -0.537 | 0.000 |
O2 | 0.031 | 1.135 | 0.000 |
H3 | 1.459 | -0.942 | 0.000 |
H4 | -0.651 | -1.096 | 1.205 |
H5 | -0.651 | -1.096 | -1.205 |
H6 | -0.836 | 1.567 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6715 | 1.4842 | 1.4938 | 1.4938 | 2.2751 | O2 | 1.6715 | 2.5201 | 2.6261 | 2.6261 | 0.9683 | H3 | 1.4842 | 2.5201 | 2.4350 | 2.4350 | 3.3997 | H4 | 1.4938 | 2.6261 | 2.4350 | 2.4108 | 2.9291 | H5 | 1.4938 | 2.6261 | 2.4350 | 2.4108 | 2.9291 | H6 | 2.2751 | 0.9683 | 3.3997 | 2.9291 | 2.9291 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 116.502 | O2 | Si1 | H3 | 105.837 | |
O2 | Si1 | H4 | 112.002 | O2 | Si1 | H5 | 112.002 | |
H3 | Si1 | H4 | 109.698 | H3 | Si1 | H5 | 109.698 | |
H4 | Si1 | H5 | 107.593 |