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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -871.688708 |
| Energy at 298.15K | -871.696371 |
| HF Energy | -871.385648 |
| Nuclear repulsion energy | 192.261846 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 2266 | 2164 | ||||
| 2 | A1 | 2250 | 2149 | ||||
| 3 | A1 | 2228 | 2127 | ||||
| 4 | A1 | 962 | 919 | ||||
| 5 | A1 | 938 | 896 | ||||
| 6 | A1 | 906 | 865 | ||||
| 7 | A1 | 581 | 555 | ||||
| 8 | A1 | 402 | 384 | ||||
| 9 | A1 | 100 | 95 | ||||
| 10 | A2 | 2262 | 2160 | ||||
| 11 | A2 | 952 | 909 | ||||
| 12 | A2 | 725 | 692 | ||||
| 13 | A2 | 428 | 409 | ||||
| 14 | A2 | 77 | 73 | ||||
| 15 | B1 | 2266 | 2164 | ||||
| 16 | B1 | 2240 | 2139 | ||||
| 17 | B1 | 955 | 912 | ||||
| 18 | B1 | 614 | 586 | ||||
| 19 | B1 | 318 | 304 | ||||
| 20 | B1 | 97 | 93 | ||||
| 21 | B2 | 2265 | 2162 | ||||
| 22 | B2 | 2246 | 2144 | ||||
| 23 | B2 | 954 | 911 | ||||
| 24 | B2 | 897 | 857 | ||||
| 25 | B2 | 746 | 712 | ||||
| 26 | B2 | 485 | 463 | ||||
| 27 | B2 | 448 | 427 |
| A | B | C |
|---|---|---|
| 0.31180 | 0.06574 | 0.05758 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.887 |
| Si2 | 0.000 | 1.945 | -0.417 |
| Si3 | 0.000 | -1.945 | -0.417 |
| H4 | 1.208 | 0.000 | 1.772 |
| H5 | -1.208 | 0.000 | 1.772 |
| H6 | 0.000 | 3.166 | 0.443 |
| H7 | 0.000 | -3.166 | 0.443 |
| H8 | 1.211 | 1.977 | -1.292 |
| H9 | -1.211 | 1.977 | -1.292 |
| H10 | -1.211 | -1.977 | -1.292 |
| H11 | 1.211 | -1.977 | -1.292 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3418 | 2.3418 | 1.4975 | 1.4975 | 3.1967 | 3.1967 | 3.1815 | 3.1815 | 3.1815 | 3.1815 | Si2 | 2.3418 | 3.8895 | 3.1680 | 3.1680 | 1.4933 | 5.1822 | 1.4937 | 1.4937 | 4.1965 | 4.1965 | Si3 | 2.3418 | 3.8895 | 3.1680 | 3.1680 | 5.1822 | 1.4933 | 4.1965 | 4.1965 | 1.4937 | 1.4937 | H4 | 1.4975 | 3.1680 | 3.1680 | 2.4157 | 3.6399 | 3.6399 | 3.6466 | 4.3757 | 4.3757 | 3.6466 | H5 | 1.4975 | 3.1680 | 3.1680 | 2.4157 | 3.6399 | 3.6399 | 4.3757 | 3.6466 | 3.6466 | 4.3757 | H6 | 3.1967 | 1.4933 | 5.1822 | 3.6399 | 3.6399 | 6.3312 | 2.4261 | 2.4261 | 5.5606 | 5.5606 | H7 | 3.1967 | 5.1822 | 1.4933 | 3.6399 | 3.6399 | 6.3312 | 5.5606 | 5.5606 | 2.4261 | 2.4261 | H8 | 3.1815 | 1.4937 | 4.1965 | 3.6466 | 4.3757 | 2.4261 | 5.5606 | 2.4215 | 4.6367 | 3.9542 | H9 | 3.1815 | 1.4937 | 4.1965 | 4.3757 | 3.6466 | 2.4261 | 5.5606 | 2.4215 | 3.9542 | 4.6367 | H10 | 3.1815 | 4.1965 | 1.4937 | 4.3757 | 3.6466 | 5.5606 | 2.4261 | 4.6367 | 3.9542 | 2.4215 | H11 | 3.1815 | 4.1965 | 1.4937 | 3.6466 | 4.3757 | 5.5606 | 2.4261 | 3.9542 | 4.6367 | 2.4215 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.986 | S1 | S2 | H8 | 110.123 | |
| S1 | S2 | H9 | 110.123 | S1 | S3 | H7 | 110.986 | |
| S1 | S3 | H10 | 110.123 | S1 | S3 | H11 | 110.123 | |
| S2 | S1 | S3 | 112.290 | S2 | S1 | H4 | 109.227 | |
| S2 | S1 | H5 | 109.227 | S3 | S1 | H4 | 109.227 | |
| S3 | S1 | H5 | 109.227 | H4 | S1 | H5 | 107.525 | |
| H6 | S2 | H8 | 108.621 | H6 | S2 | H9 | 108.621 | |
| H7 | S3 | H10 | 108.621 | H7 | S3 | H11 | 108.621 | |
| H8 | S2 | H9 | 108.299 | H10 | S3 | H11 | 108.299 |