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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 | -15.938819 |
| Energy at 298.15K | -15.946398 |
| HF Energy | -15.773279 |
| Nuclear repulsion energy | 33.719137 |
| 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 | 2181 | 2128 | 188.42 | |||
| 2 | A1 | 2153 | 2101 | 13.93 | |||
| 3 | A1 | 2137 | 2086 | 112.51 | |||
| 4 | A1 | 938 | 915 | 86.48 | |||
| 5 | A1 | 911 | 889 | 11.16 | |||
| 6 | A1 | 878 | 857 | 205.21 | |||
| 7 | A1 | 569 | 556 | 9.99 | |||
| 8 | A1 | 375 | 366 | 0.60 | |||
| 9 | A1 | 98 | 96 | 1.76 | |||
| 10 | A2 | 2175 | 2123 | 0.00 | |||
| 11 | A2 | 925 | 902 | 0.00 | |||
| 12 | A2 | 706 | 689 | 0.00 | |||
| 13 | A2 | 429 | 418 | 0.00 | |||
| 14 | A2 | 66 | 64 | 0.00 | |||
| 15 | B1 | 2181 | 2128 | 341.52 | |||
| 16 | B1 | 2158 | 2106 | 36.85 | |||
| 17 | B1 | 930 | 908 | 90.03 | |||
| 18 | B1 | 597 | 583 | 11.54 | |||
| 19 | B1 | 321 | 313 | 28.10 | |||
| 20 | B1 | 87 | 85 | 0.11 | |||
| 21 | B2 | 2179 | 2126 | 99.32 | |||
| 22 | B2 | 2148 | 2096 | 120.59 | |||
| 23 | B2 | 929 | 907 | 33.58 | |||
| 24 | B2 | 868 | 847 | 338.69 | |||
| 25 | B2 | 725 | 707 | 363.92 | |||
| 26 | B2 | 463 | 452 | 13.39 | |||
| 27 | B2 | 440 | 430 | 17.63 |
| A | B | C |
|---|---|---|
| 0.29949 | 0.06259 | 0.05483 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.909 |
| Si2 | 0.000 | 1.995 | -0.427 |
| Si3 | 0.000 | -1.995 | -0.427 |
| H4 | 1.224 | 0.000 | 1.803 |
| H5 | -1.224 | 0.000 | 1.803 |
| H6 | 0.000 | 3.230 | 0.445 |
| H7 | 0.000 | -3.230 | 0.445 |
| H8 | 1.226 | 2.030 | -1.312 |
| H9 | -1.226 | 2.030 | -1.312 |
| H10 | -1.226 | -2.030 | -1.312 |
| H11 | 1.226 | -2.030 | -1.312 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.4006 | 2.4006 | 1.5163 | 1.5163 | 3.2626 | 3.2626 | 3.2490 | 3.2490 | 3.2490 | 3.2490 | Si2 | 2.4006 | 3.9891 | 3.2332 | 3.2332 | 1.5120 | 5.2964 | 1.5127 | 1.5127 | 4.2991 | 4.2991 | Si3 | 2.4006 | 3.9891 | 3.2332 | 3.2332 | 5.2964 | 1.5120 | 4.2991 | 4.2991 | 1.5127 | 1.5127 | H4 | 1.5163 | 3.2332 | 3.2332 | 2.4481 | 3.7113 | 3.7113 | 3.7186 | 4.4534 | 4.4534 | 3.7186 | H5 | 1.5163 | 3.2332 | 3.2332 | 2.4481 | 3.7113 | 3.7113 | 4.4534 | 3.7186 | 3.7186 | 4.4534 | H6 | 3.2626 | 1.5120 | 5.2964 | 3.7113 | 3.7113 | 6.4591 | 2.4559 | 2.4559 | 5.6791 | 5.6791 | H7 | 3.2626 | 5.2964 | 1.5120 | 3.7113 | 3.7113 | 6.4591 | 5.6791 | 5.6791 | 2.4559 | 2.4559 | H8 | 3.2490 | 1.5127 | 4.2991 | 3.7186 | 4.4534 | 2.4559 | 5.6791 | 2.4528 | 4.7430 | 4.0595 | H9 | 3.2490 | 1.5127 | 4.2991 | 4.4534 | 3.7186 | 2.4559 | 5.6791 | 2.4528 | 4.0595 | 4.7430 | H10 | 3.2490 | 4.2991 | 1.5127 | 4.4534 | 3.7186 | 5.6791 | 2.4559 | 4.7430 | 4.0595 | 2.4528 | H11 | 3.2490 | 4.2991 | 1.5127 | 3.7186 | 4.4534 | 5.6791 | 2.4559 | 4.0595 | 4.7430 | 2.4528 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.952 | S1 | S2 | H8 | 110.175 | |
| S1 | S2 | H9 | 110.175 | S1 | S3 | H7 | 110.952 | |
| S1 | S3 | H10 | 110.175 | S1 | S3 | H11 | 110.175 | |
| S2 | S1 | S3 | 112.373 | S2 | S1 | H4 | 109.174 | |
| S2 | S1 | H5 | 109.174 | S3 | S1 | H4 | 109.174 | |
| S3 | S1 | H5 | 109.174 | H4 | S1 | H5 | 107.656 | |
| H6 | S2 | H8 | 108.571 | H6 | S2 | H9 | 108.571 | |
| H7 | S3 | H10 | 108.571 | H7 | S3 | H11 | 108.571 | |
| H8 | S2 | H9 | 108.330 | H10 | S3 | H11 | 108.330 |