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 | -366.587785 |
Energy at 298.15K | |
HF Energy | -366.188127 |
Nuclear repulsion energy | 64.188073 |
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' | 3908 | 3736 | ||||
2 | A' | 2296 | 2195 | ||||
3 | A' | 2249 | 2150 | ||||
4 | A' | 1006 | 962 | ||||
5 | A' | 985 | 942 | ||||
6 | A' | 890 | 851 | ||||
7 | A' | 849 | 812 | ||||
8 | A' | 673 | 643 | ||||
9 | A" | 2245 | 2146 | ||||
10 | A" | 959 | 917 | ||||
11 | A" | 716 | 685 | ||||
12 | A" | 186 | 178 |
A | B | C |
---|---|---|
2.56601 | 0.45164 | 0.44244 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.031 | -0.539 | 0.000 |
O2 | 0.031 | 1.136 | 0.000 |
H3 | 1.451 | -0.938 | 0.000 |
H4 | -0.653 | -1.080 | 1.199 |
H5 | -0.653 | -1.080 | -1.199 |
H6 | -0.836 | 1.550 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6750 | 1.4744 | 1.4829 | 1.4829 | 2.2615 | O2 | 1.6750 | 2.5135 | 2.6113 | 2.6113 | 0.9606 | H3 | 1.4744 | 2.5135 | 2.4256 | 2.4256 | 3.3790 | H4 | 1.4829 | 2.6113 | 2.4256 | 2.3975 | 2.8963 | H5 | 1.4829 | 2.6113 | 2.4256 | 2.3975 | 2.8963 | H6 | 2.2615 | 0.9606 | 3.3790 | 2.8963 | 2.8963 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 115.509 | O2 | Si1 | H3 | 105.718 | |
O2 | Si1 | H4 | 111.420 | O2 | Si1 | H5 | 111.420 | |
H3 | Si1 | H4 | 110.211 | H3 | Si1 | H5 | 110.211 | |
H4 | Si1 | H5 | 107.877 |