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 | -366.525123 |
Energy at 298.15K | |
HF Energy | -366.188448 |
Nuclear repulsion energy | 64.302345 |
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' | 3966 | 3760 | 70.78 | |||
2 | A' | 2314 | 2194 | 110.69 | |||
3 | A' | 2270 | 2152 | 95.94 | |||
4 | A' | 1013 | 960 | 218.54 | |||
5 | A' | 993 | 942 | 143.67 | |||
6 | A' | 896 | 850 | 26.29 | |||
7 | A' | 860 | 816 | 199.15 | |||
8 | A' | 679 | 644 | 81.85 | |||
9 | A" | 2265 | 2147 | 186.18 | |||
10 | A" | 968 | 917 | 99.28 | |||
11 | A" | 726 | 688 | 89.96 | |||
12 | A" | 181 | 172 | 118.70 |
A | B | C |
---|---|---|
2.57326 | 0.45323 | 0.44417 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.031 | -0.538 | 0.000 |
O2 | 0.031 | 1.133 | 0.000 |
H3 | 1.449 | -0.942 | 0.000 |
H4 | -0.655 | -1.075 | 1.199 |
H5 | -0.655 | -1.075 | -1.199 |
H6 | -0.826 | 1.559 | 0.000 |
Si1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Si1 | 1.6708 | 1.4740 | 1.4822 | 1.4822 | 2.2654 | O2 | 1.6708 | 2.5132 | 2.6048 | 2.6048 | 0.9570 | H3 | 1.4740 | 2.5132 | 2.4250 | 2.4250 | 3.3809 | H4 | 1.4822 | 2.6048 | 2.4250 | 2.3974 | 2.8995 | H5 | 1.4822 | 2.6048 | 2.4250 | 2.3974 | 2.8995 | H6 | 2.2654 | 0.9570 | 3.3809 | 2.8995 | 2.8995 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | O2 | H6 | 116.449 | O2 | Si1 | H3 | 105.932 | |
O2 | Si1 | H4 | 111.265 | O2 | Si1 | H5 | 111.265 | |
H3 | Si1 | H4 | 110.229 | H3 | Si1 | H5 | 110.229 | |
H4 | Si1 | H5 | 107.937 |