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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 | -871.940116 |
| Energy at 298.15K | -871.947837 |
| HF Energy | -871.482323 |
| Nuclear repulsion energy | 192.174538 |
| 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 | 2246 | 2146 | 126.06 | |||
| 2 | A1 | 2238 | 2138 | 27.82 | |||
| 3 | A1 | 2217 | 2118 | 72.88 | |||
| 4 | A1 | 970 | 927 | 74.42 | |||
| 5 | A1 | 948 | 906 | 3.45 | |||
| 6 | A1 | 910 | 869 | 196.74 | |||
| 7 | A1 | 575 | 550 | 6.57 | |||
| 8 | A1 | 394 | 376 | 0.60 | |||
| 9 | A1 | 96 | 92 | 1.47 | |||
| 10 | A2 | 2241 | 2141 | 0.00 | |||
| 11 | A2 | 962 | 919 | 0.00 | |||
| 12 | A2 | 716 | 684 | 0.00 | |||
| 13 | A2 | 426 | 407 | 0.00 | |||
| 14 | A2 | 86 | 82 | 0.00 | |||
| 15 | B1 | 2246 | 2146 | 240.57 | |||
| 16 | B1 | 2225 | 2126 | 23.62 | |||
| 17 | B1 | 966 | 923 | 78.89 | |||
| 18 | B1 | 606 | 579 | 9.49 | |||
| 19 | B1 | 322 | 308 | 21.38 | |||
| 20 | B1 | 101 | 96 | 0.06 | |||
| 21 | B2 | 2244 | 2144 | 92.24 | |||
| 22 | B2 | 2233 | 2134 | 85.04 | |||
| 23 | B2 | 962 | 920 | 36.81 | |||
| 24 | B2 | 898 | 858 | 325.80 | |||
| 25 | B2 | 733 | 701 | 292.93 | |||
| 26 | B2 | 472 | 451 | 7.68 | |||
| 27 | B2 | 443 | 423 | 19.81 |
| A | B | C |
|---|---|---|
| 0.30395 | 0.06617 | 0.05760 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.908 |
| Si2 | 0.000 | 1.939 | -0.426 |
| Si3 | 0.000 | -1.939 | -0.426 |
| H4 | 1.203 | 0.000 | 1.784 |
| H5 | -1.203 | 0.000 | 1.784 |
| H6 | 0.000 | 3.165 | 0.411 |
| H7 | 0.000 | -3.165 | 0.411 |
| H8 | 1.205 | 1.956 | -1.294 |
| H9 | -1.205 | 1.956 | -1.294 |
| H10 | -1.205 | -1.956 | -1.294 |
| H11 | 1.205 | -1.956 | -1.294 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3532 | 2.3532 | 1.4880 | 1.4880 | 3.2038 | 3.2038 | 3.1822 | 3.1822 | 3.1822 | 3.1822 | Si2 | 2.3532 | 3.8779 | 3.1762 | 3.1762 | 1.4847 | 5.1722 | 1.4853 | 1.4853 | 4.1688 | 4.1688 | Si3 | 2.3532 | 3.8779 | 3.1762 | 3.1762 | 5.1722 | 1.4847 | 4.1688 | 4.1688 | 1.4853 | 1.4853 | H4 | 1.4880 | 3.1762 | 3.1762 | 2.4053 | 3.6535 | 3.6535 | 3.6469 | 4.3700 | 4.3700 | 3.6469 | H5 | 1.4880 | 3.1762 | 3.1762 | 2.4053 | 3.6535 | 3.6535 | 4.3700 | 3.6469 | 3.6469 | 4.3700 | H6 | 3.2038 | 1.4847 | 5.1722 | 3.6535 | 3.6535 | 6.3302 | 2.4127 | 2.4127 | 5.5307 | 5.5307 | H7 | 3.2038 | 5.1722 | 1.4847 | 3.6535 | 3.6535 | 6.3302 | 5.5307 | 5.5307 | 2.4127 | 2.4127 | H8 | 3.1822 | 1.4853 | 4.1688 | 3.6469 | 4.3700 | 2.4127 | 5.5307 | 2.4100 | 4.5953 | 3.9127 | H9 | 3.1822 | 1.4853 | 4.1688 | 4.3700 | 3.6469 | 2.4127 | 5.5307 | 2.4100 | 3.9127 | 4.5953 | H10 | 3.1822 | 4.1688 | 1.4853 | 4.3700 | 3.6469 | 5.5307 | 2.4127 | 4.5953 | 3.9127 | 2.4100 | H11 | 3.1822 | 4.1688 | 1.4853 | 3.6469 | 4.3700 | 5.5307 | 2.4127 | 3.9127 | 4.5953 | 2.4100 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.160 | S1 | S2 | H8 | 109.930 | |
| S1 | S2 | H9 | 109.930 | S1 | S3 | H7 | 111.160 | |
| S1 | S3 | H10 | 109.930 | S1 | S3 | H11 | 109.930 | |
| S2 | S1 | S3 | 110.964 | S2 | S1 | H4 | 109.492 | |
| S2 | S1 | H5 | 109.492 | S3 | S1 | H4 | 109.492 | |
| S3 | S1 | H5 | 109.492 | H4 | S1 | H5 | 107.852 | |
| H6 | S2 | H8 | 108.656 | H6 | S2 | H9 | 108.656 | |
| H7 | S3 | H10 | 108.656 | H7 | S3 | H11 | 108.656 | |
| H8 | S2 | H9 | 108.449 | H10 | S3 | H11 | 108.449 |