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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 | -872.909337 |
| Energy at 298.15K | -872.917081 |
| HF Energy | -872.770794 |
| Nuclear repulsion energy | 191.882993 |
| 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 | 2247 | 2144 | 158.54 | |||
| 2 | A1 | 2238 | 2136 | 12.89 | |||
| 3 | A1 | 2217 | 2115 | 74.53 | |||
| 4 | A1 | 971 | 927 | 81.21 | |||
| 5 | A1 | 946 | 903 | 3.10 | |||
| 6 | A1 | 908 | 866 | 204.26 | |||
| 7 | A1 | 578 | 551 | 8.04 | |||
| 8 | A1 | 386 | 369 | 0.72 | |||
| 9 | A1 | 99 | 95 | 1.65 | |||
| 10 | A2 | 2244 | 2142 | 0.00 | |||
| 11 | A2 | 962 | 918 | 0.00 | |||
| 12 | A2 | 725 | 691 | 0.00 | |||
| 13 | A2 | 431 | 412 | 0.00 | |||
| 14 | A2 | 91 | 87 | 0.00 | |||
| 15 | B1 | 2249 | 2146 | 259.67 | |||
| 16 | B1 | 2225 | 2123 | 29.16 | |||
| 17 | B1 | 967 | 923 | 83.42 | |||
| 18 | B1 | 608 | 580 | 11.40 | |||
| 19 | B1 | 324 | 309 | 24.59 | |||
| 20 | B1 | 107 | 103 | 0.06 | |||
| 21 | B2 | 2246 | 2143 | 74.69 | |||
| 22 | B2 | 2234 | 2131 | 110.25 | |||
| 23 | B2 | 963 | 919 | 38.35 | |||
| 24 | B2 | 896 | 855 | 332.80 | |||
| 25 | B2 | 737 | 703 | 325.73 | |||
| 26 | B2 | 467 | 446 | 10.39 | |||
| 27 | B2 | 445 | 425 | 17.05 |
| A | B | C |
|---|---|---|
| 0.30876 | 0.06538 | 0.05716 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.896 |
| Si2 | 0.000 | 1.951 | -0.422 |
| Si3 | 0.000 | -1.951 | -0.422 |
| H4 | 1.202 | 0.000 | 1.773 |
| H5 | -1.202 | 0.000 | 1.773 |
| H6 | 0.000 | 3.166 | 0.433 |
| H7 | 0.000 | -3.166 | 0.433 |
| H8 | 1.205 | 1.979 | -1.289 |
| H9 | -1.205 | 1.979 | -1.289 |
| H10 | -1.205 | -1.979 | -1.289 |
| H11 | 1.205 | -1.979 | -1.289 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3548 | 2.3548 | 1.4880 | 1.4880 | 3.1993 | 3.1993 | 3.1851 | 3.1851 | 3.1851 | 3.1851 | Si2 | 2.3548 | 3.9029 | 3.1733 | 3.1733 | 1.4848 | 5.1879 | 1.4850 | 1.4850 | 4.2017 | 4.2017 | Si3 | 2.3548 | 3.9029 | 3.1733 | 3.1733 | 5.1879 | 1.4848 | 4.2017 | 4.2017 | 1.4850 | 1.4850 | H4 | 1.4880 | 3.1733 | 3.1733 | 2.4049 | 3.6417 | 3.6417 | 3.6456 | 4.3689 | 4.3689 | 3.6456 | H5 | 1.4880 | 3.1733 | 3.1733 | 2.4049 | 3.6417 | 3.6417 | 4.3689 | 3.6456 | 3.6456 | 4.3689 | H6 | 3.1993 | 1.4848 | 5.1879 | 3.6417 | 3.6417 | 6.3311 | 2.4134 | 2.4134 | 5.5575 | 5.5575 | H7 | 3.1993 | 5.1879 | 1.4848 | 3.6417 | 3.6417 | 6.3311 | 5.5575 | 5.5575 | 2.4134 | 2.4134 | H8 | 3.1851 | 1.4850 | 4.2017 | 3.6456 | 4.3689 | 2.4134 | 5.5575 | 2.4104 | 4.6346 | 3.9584 | H9 | 3.1851 | 1.4850 | 4.2017 | 4.3689 | 3.6456 | 2.4134 | 5.5575 | 2.4104 | 3.9584 | 4.6346 | H10 | 3.1851 | 4.2017 | 1.4850 | 4.3689 | 3.6456 | 5.5575 | 2.4134 | 4.6346 | 3.9584 | 2.4104 | H11 | 3.1851 | 4.2017 | 1.4850 | 3.6456 | 4.3689 | 5.5575 | 2.4134 | 3.9584 | 4.6346 | 2.4104 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.822 | S1 | S2 | H8 | 110.018 | |
| S1 | S2 | H9 | 110.018 | S1 | S3 | H7 | 110.822 | |
| S1 | S3 | H10 | 110.018 | S1 | S3 | H11 | 110.018 | |
| S2 | S1 | S3 | 111.930 | S2 | S1 | H4 | 109.248 | |
| S2 | S1 | H5 | 109.248 | S3 | S1 | H4 | 109.248 | |
| S3 | S1 | H5 | 109.248 | H4 | S1 | H5 | 107.828 | |
| H6 | S2 | H8 | 108.713 | H6 | S2 | H9 | 108.713 | |
| H7 | S3 | H10 | 108.713 | H7 | S3 | H11 | 108.713 | |
| H8 | S2 | H9 | 108.504 | H10 | S3 | H11 | 108.504 |