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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -15.911145 |
| Energy at 298.15K | -15.918657 |
| HF Energy | -15.757240 |
| Nuclear repulsion energy | 33.667506 |
| 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 | 2160 | 2087 | 248.57 | |||
| 2 | A1 | 2132 | 2060 | 4.42 | |||
| 3 | A1 | 2119 | 2048 | 118.28 | |||
| 4 | A1 | 941 | 909 | 83.47 | |||
| 5 | A1 | 918 | 887 | 0.04 | |||
| 6 | A1 | 876 | 846 | 204.56 | |||
| 7 | A1 | 571 | 552 | 8.11 | |||
| 8 | A1 | 376 | 363 | 0.49 | |||
| 9 | A1 | 100 | 97 | 1.21 | |||
| 10 | A2 | 2156 | 2083 | 0.00 | |||
| 11 | A2 | 932 | 900 | 0.00 | |||
| 12 | A2 | 715 | 691 | 0.00 | |||
| 13 | A2 | 438 | 423 | 0.00 | |||
| 14 | A2 | 58 | 56 | 0.00 | |||
| 15 | B1 | 2163 | 2090 | 439.54 | |||
| 16 | B1 | 2139 | 2067 | 21.53 | |||
| 17 | B1 | 934 | 903 | 91.77 | |||
| 18 | B1 | 600 | 579 | 9.64 | |||
| 19 | B1 | 320 | 309 | 17.95 | |||
| 20 | B1 | 78 | 76 | 0.02 | |||
| 21 | B2 | 2157 | 2085 | 102.32 | |||
| 22 | B2 | 2126 | 2054 | 160.22 | |||
| 23 | B2 | 934 | 903 | 41.47 | |||
| 24 | B2 | 864 | 835 | 313.25 | |||
| 25 | B2 | 725 | 701 | 357.98 | |||
| 26 | B2 | 465 | 450 | 11.89 | |||
| 27 | B2 | 446 | 431 | 13.83 |
| A | B | C |
|---|---|---|
| 0.29816 | 0.06261 | 0.05481 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.910 |
| Si2 | 0.000 | 1.994 | -0.428 |
| Si3 | 0.000 | -1.994 | -0.428 |
| H4 | 1.225 | 0.000 | 1.810 |
| H5 | -1.225 | 0.000 | 1.810 |
| H6 | 0.000 | 3.230 | 0.451 |
| H7 | 0.000 | -3.230 | 0.451 |
| H8 | 1.230 | 2.029 | -1.316 |
| H9 | -1.230 | 2.029 | -1.316 |
| H10 | -1.230 | -2.029 | -1.316 |
| H11 | 1.230 | -2.029 | -1.316 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.4015 | 2.4015 | 1.5204 | 1.5204 | 3.2627 | 3.2627 | 3.2532 | 3.2532 | 3.2532 | 3.2532 | Si2 | 2.4015 | 3.9883 | 3.2384 | 3.2384 | 1.5169 | 5.2979 | 1.5175 | 1.5175 | 4.2993 | 4.2993 | Si3 | 2.4015 | 3.9883 | 3.2384 | 3.2384 | 5.2979 | 1.5169 | 4.2993 | 4.2993 | 1.5175 | 1.5175 | H4 | 1.5204 | 3.2384 | 3.2384 | 2.4509 | 3.7126 | 3.7126 | 3.7263 | 4.4627 | 4.4627 | 3.7263 | H5 | 1.5204 | 3.2384 | 3.2384 | 2.4509 | 3.7126 | 3.7126 | 4.4627 | 3.7263 | 3.7263 | 4.4627 | H6 | 3.2627 | 1.5169 | 5.2979 | 3.7126 | 3.7126 | 6.4606 | 2.4657 | 2.4657 | 5.6825 | 5.6825 | H7 | 3.2627 | 5.2979 | 1.5169 | 3.7126 | 3.7126 | 6.4606 | 5.6825 | 5.6825 | 2.4657 | 2.4657 | H8 | 3.2532 | 1.5175 | 4.2993 | 3.7263 | 4.4627 | 2.4657 | 5.6825 | 2.4604 | 4.7449 | 4.0572 | H9 | 3.2532 | 1.5175 | 4.2993 | 4.4627 | 3.7263 | 2.4657 | 5.6825 | 2.4604 | 4.0572 | 4.7449 | H10 | 3.2532 | 4.2993 | 1.5175 | 4.4627 | 3.7263 | 5.6825 | 2.4657 | 4.7449 | 4.0572 | 2.4604 | H11 | 3.2532 | 4.2993 | 1.5175 | 3.7263 | 4.4627 | 5.6825 | 2.4657 | 4.0572 | 4.7449 | 2.4604 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.717 | S1 | S2 | H8 | 110.170 | |
| S1 | S2 | H9 | 110.170 | S1 | S3 | H7 | 110.717 | |
| S1 | S3 | H10 | 110.170 | S1 | S3 | H11 | 110.170 | |
| S2 | S1 | S3 | 112.275 | S2 | S1 | H4 | 109.257 | |
| S2 | S1 | H5 | 109.257 | S3 | S1 | H4 | 109.257 | |
| S3 | S1 | H5 | 109.257 | H4 | S1 | H5 | 107.417 | |
| H6 | S2 | H8 | 108.698 | H6 | S2 | H9 | 108.698 | |
| H7 | S3 | H10 | 108.698 | H7 | S3 | H11 | 108.698 | |
| H8 | S2 | H9 | 108.329 | H10 | S3 | H11 | 108.329 |