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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 | -872.829571 |
| Energy at 298.15K | |
| HF Energy | -872.719327 |
| Nuclear repulsion energy | 192.437307 |
| 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 | 2282 | 2282 | 189.01 | |||
| 2 | A1 | 2273 | 2273 | 18.60 | |||
| 3 | A1 | 2249 | 2249 | 91.80 | |||
| 4 | A1 | 980 | 980 | 82.29 | |||
| 5 | A1 | 955 | 955 | 6.30 | |||
| 6 | A1 | 920 | 920 | 207.89 | |||
| 7 | A1 | 583 | 583 | 9.03 | |||
| 8 | A1 | 394 | 394 | 0.86 | |||
| 9 | A1 | 102 | 102 | 1.91 | |||
| 10 | A2 | 2278 | 2278 | 0.00 | |||
| 11 | A2 | 970 | 970 | 0.00 | |||
| 12 | A2 | 728 | 728 | 0.00 | |||
| 13 | A2 | 433 | 433 | 0.00 | |||
| 14 | A2 | 83 | 83 | 0.00 | |||
| 15 | B1 | 2284 | 2284 | 312.25 | |||
| 16 | B1 | 2258 | 2258 | 40.01 | |||
| 17 | B1 | 974 | 974 | 87.80 | |||
| 18 | B1 | 614 | 614 | 11.75 | |||
| 19 | B1 | 327 | 327 | 27.83 | |||
| 20 | B1 | 102 | 102 | 0.05 | |||
| 21 | B2 | 2280 | 2280 | 93.01 | |||
| 22 | B2 | 2267 | 2267 | 126.46 | |||
| 23 | B2 | 971 | 971 | 36.11 | |||
| 24 | B2 | 908 | 908 | 352.06 | |||
| 25 | B2 | 748 | 748 | 341.41 | |||
| 26 | B2 | 477 | 477 | 7.51 | |||
| 27 | B2 | 452 | 452 | 22.01 |
| A | B | C |
|---|---|---|
| 0.31432 | 0.06544 | 0.05738 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.885 |
| Si2 | 0.000 | 1.951 | -0.417 |
| Si3 | 0.000 | -1.951 | -0.417 |
| H4 | 1.198 | 0.000 | 1.762 |
| H5 | -1.198 | 0.000 | 1.762 |
| H6 | 0.000 | 3.157 | 0.442 |
| H7 | 0.000 | -3.157 | 0.442 |
| H8 | 1.202 | 1.986 | -1.282 |
| H9 | -1.202 | 1.986 | -1.282 |
| H10 | -1.202 | -1.986 | -1.282 |
| H11 | 1.202 | -1.986 | -1.282 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3452 | 2.3452 | 1.4846 | 1.4846 | 3.1882 | 3.1882 | 3.1759 | 3.1759 | 3.1759 | 3.1759 | Si2 | 2.3452 | 3.9012 | 3.1601 | 3.1601 | 1.4813 | 5.1796 | 1.4816 | 1.4816 | 4.2059 | 4.2059 | Si3 | 2.3452 | 3.9012 | 3.1601 | 3.1601 | 5.1796 | 1.4813 | 4.2059 | 4.2059 | 1.4816 | 1.4816 | H4 | 1.4846 | 3.1601 | 3.1601 | 2.3966 | 3.6256 | 3.6256 | 3.6344 | 4.3555 | 4.3555 | 3.6344 | H5 | 1.4846 | 3.1601 | 3.1601 | 2.3966 | 3.6256 | 3.6256 | 4.3555 | 3.6344 | 3.6344 | 4.3555 | H6 | 3.1882 | 1.4813 | 5.1796 | 3.6256 | 3.6256 | 6.3146 | 2.4065 | 2.4065 | 5.5562 | 5.5562 | H7 | 3.1882 | 5.1796 | 1.4813 | 3.6256 | 3.6256 | 6.3146 | 5.5562 | 5.5562 | 2.4065 | 2.4065 | H8 | 3.1759 | 1.4816 | 4.2059 | 3.6344 | 4.3555 | 2.4065 | 5.5562 | 2.4040 | 4.6427 | 3.9718 | H9 | 3.1759 | 1.4816 | 4.2059 | 4.3555 | 3.6344 | 2.4065 | 5.5562 | 2.4040 | 3.9718 | 4.6427 | H10 | 3.1759 | 4.2059 | 1.4816 | 4.3555 | 3.6344 | 5.5562 | 2.4065 | 4.6427 | 3.9718 | 2.4040 | H11 | 3.1759 | 4.2059 | 1.4816 | 3.6344 | 4.3555 | 5.5562 | 2.4065 | 3.9718 | 4.6427 | 2.4040 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.828 | S1 | S2 | H8 | 110.127 | |
| S1 | S2 | H9 | 110.127 | S1 | S3 | H7 | 110.828 | |
| S1 | S3 | H10 | 110.127 | S1 | S3 | H11 | 110.127 | |
| S2 | S1 | S3 | 112.556 | S2 | S1 | H4 | 109.132 | |
| S2 | S1 | H5 | 109.132 | S3 | S1 | H4 | 109.132 | |
| S3 | S1 | H5 | 109.132 | H4 | S1 | H5 | 107.634 | |
| H6 | S2 | H8 | 108.627 | H6 | S2 | H9 | 108.627 | |
| H7 | S3 | H10 | 108.627 | H7 | S3 | H11 | 108.627 | |
| H8 | S2 | H9 | 108.447 | H10 | S3 | H11 | 108.447 |