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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 | -872.367109 |
| Energy at 298.15K | -872.374885 |
| HF Energy | -871.438938 |
| Nuclear repulsion energy | 192.137062 |
| 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 | 2276 | 2173 | 126.75 | |||
| 2 | A1 | 2263 | 2160 | 16.26 | |||
| 3 | A1 | 2247 | 2145 | 68.49 | |||
| 4 | A1 | 976 | 932 | 78.93 | |||
| 5 | A1 | 950 | 907 | 0.67 | |||
| 6 | A1 | 911 | 869 | 203.36 | |||
| 7 | A1 | 577 | 551 | 6.31 | |||
| 8 | A1 | 396 | 378 | 0.49 | |||
| 9 | A1 | 97 | 93 | 1.46 | |||
| 10 | A2 | 2272 | 2169 | 0.00 | |||
| 11 | A2 | 968 | 924 | 0.00 | |||
| 12 | A2 | 723 | 691 | 0.00 | |||
| 13 | A2 | 425 | 405 | 0.00 | |||
| 14 | A2 | 89 | 85 | 0.00 | |||
| 15 | B1 | 2277 | 2174 | 226.26 | |||
| 16 | B1 | 2258 | 2156 | 17.26 | |||
| 17 | B1 | 973 | 929 | 81.35 | |||
| 18 | B1 | 607 | 580 | 9.96 | |||
| 19 | B1 | 316 | 302 | 20.88 | |||
| 20 | B1 | 105 | 101 | 0.04 | |||
| 21 | B2 | 2274 | 2171 | 73.80 | |||
| 22 | B2 | 2259 | 2156 | 97.05 | |||
| 23 | B2 | 969 | 925 | 40.71 | |||
| 24 | B2 | 897 | 856 | 336.19 | |||
| 25 | B2 | 728 | 695 | 277.09 | |||
| 26 | B2 | 474 | 452 | 7.30 | |||
| 27 | B2 | 442 | 422 | 19.87 |
| A | B | C |
|---|---|---|
| 0.30055 | 0.06654 | 0.05777 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.915 |
| Si2 | 0.000 | 1.933 | -0.429 |
| Si3 | 0.000 | -1.933 | -0.429 |
| H4 | 1.208 | 0.000 | 1.790 |
| H5 | -1.208 | 0.000 | 1.790 |
| H6 | 0.000 | 3.168 | 0.402 |
| H7 | 0.000 | -3.168 | 0.402 |
| H8 | 1.209 | 1.939 | -1.298 |
| H9 | -1.209 | 1.939 | -1.298 |
| H10 | -1.209 | -1.939 | -1.298 |
| H11 | 1.209 | -1.939 | -1.298 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3543 | 2.3543 | 1.4912 | 1.4912 | 3.2093 | 3.2093 | 3.1807 | 3.1807 | 3.1807 | 3.1807 | Si2 | 2.3543 | 3.8666 | 3.1808 | 3.1808 | 1.4884 | 5.1686 | 1.4887 | 1.4887 | 4.1488 | 4.1488 | Si3 | 2.3543 | 3.8666 | 3.1808 | 3.1808 | 5.1686 | 1.4884 | 4.1488 | 4.1488 | 1.4887 | 1.4887 | H4 | 1.4912 | 3.1808 | 3.1808 | 2.4152 | 3.6634 | 3.6634 | 3.6460 | 4.3740 | 4.3740 | 3.6460 | H5 | 1.4912 | 3.1808 | 3.1808 | 2.4152 | 3.6634 | 3.6634 | 4.3740 | 3.6460 | 3.6460 | 4.3740 | H6 | 3.2093 | 1.4884 | 5.1686 | 3.6634 | 3.6634 | 6.3362 | 2.4210 | 2.4210 | 5.5169 | 5.5169 | H7 | 3.2093 | 5.1686 | 1.4884 | 3.6634 | 3.6634 | 6.3362 | 5.5169 | 5.5169 | 2.4210 | 2.4210 | H8 | 3.1807 | 1.4887 | 4.1488 | 3.6460 | 4.3740 | 2.4210 | 5.5169 | 2.4175 | 4.5701 | 3.8784 | H9 | 3.1807 | 1.4887 | 4.1488 | 4.3740 | 3.6460 | 2.4210 | 5.5169 | 2.4175 | 3.8784 | 4.5701 | H10 | 3.1807 | 4.1488 | 1.4887 | 4.3740 | 3.6460 | 5.5169 | 2.4210 | 4.5701 | 3.8784 | 2.4175 | H11 | 3.1807 | 4.1488 | 1.4887 | 3.6460 | 4.3740 | 5.5169 | 2.4210 | 3.8784 | 4.5701 | 2.4175 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.267 | S1 | S2 | H8 | 109.657 | |
| S1 | S2 | H9 | 109.657 | S1 | S3 | H7 | 111.267 | |
| S1 | S3 | H10 | 109.657 | S1 | S3 | H11 | 109.657 | |
| S2 | S1 | S3 | 110.407 | S2 | S1 | H4 | 109.561 | |
| S2 | S1 | H5 | 109.561 | S3 | S1 | H4 | 109.561 | |
| S3 | S1 | H5 | 109.561 | H4 | S1 | H5 | 108.152 | |
| H6 | S2 | H8 | 108.821 | H6 | S2 | H9 | 108.821 | |
| H7 | S3 | H10 | 108.821 | H7 | S3 | H11 | 108.821 | |
| H8 | S2 | H9 | 108.568 | H10 | S3 | H11 | 108.568 |