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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 | -867.400998 |
| Energy at 298.15K | -867.408816 |
| HF Energy | -867.073022 |
| Nuclear repulsion energy | 194.169612 |
| 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 | 2316 | 2316 | 122.95 | |||
| 2 | A1 | 2303 | 2303 | 9.83 | |||
| 3 | A1 | 2286 | 2286 | 68.14 | |||
| 4 | A1 | 979 | 979 | 67.69 | |||
| 5 | A1 | 956 | 956 | 7.87 | |||
| 6 | A1 | 923 | 923 | 195.98 | |||
| 7 | A1 | 595 | 595 | 7.21 | |||
| 8 | A1 | 415 | 415 | 0.62 | |||
| 9 | A1 | 103 | 103 | 1.42 | |||
| 10 | A2 | 2314 | 2314 | 0.00 | |||
| 11 | A2 | 971 | 971 | 0.00 | |||
| 12 | A2 | 745 | 745 | 0.00 | |||
| 13 | A2 | 442 | 442 | 0.00 | |||
| 14 | A2 | 86 | 86 | 0.00 | |||
| 15 | B1 | 2317 | 2317 | 203.83 | |||
| 16 | B1 | 2298 | 2298 | 21.11 | |||
| 17 | B1 | 974 | 974 | 80.20 | |||
| 18 | B1 | 624 | 624 | 10.49 | |||
| 19 | B1 | 320 | 320 | 19.10 | |||
| 20 | B1 | 105 | 105 | 0.02 | |||
| 21 | B2 | 2315 | 2315 | 56.94 | |||
| 22 | B2 | 2299 | 2299 | 105.18 | |||
| 23 | B2 | 972 | 972 | 36.06 | |||
| 24 | B2 | 913 | 913 | 317.34 | |||
| 25 | B2 | 753 | 753 | 274.34 | |||
| 26 | B2 | 493 | 493 | 4.79 | |||
| 27 | B2 | 458 | 458 | 20.95 |
| A | B | C |
|---|---|---|
| 0.30685 | 0.06829 | 0.05931 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.902 |
| Si2 | 0.000 | 1.907 | -0.422 |
| Si3 | 0.000 | -1.907 | -0.422 |
| H4 | 1.205 | 0.000 | 1.777 |
| H5 | -1.205 | 0.000 | 1.777 |
| H6 | 0.000 | 3.141 | 0.406 |
| H7 | 0.000 | -3.141 | 0.406 |
| H8 | 1.205 | 1.914 | -1.293 |
| H9 | -1.205 | 1.914 | -1.293 |
| H10 | -1.205 | -1.914 | -1.293 |
| H11 | 1.205 | -1.914 | -1.293 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3212 | 2.3212 | 1.4897 | 1.4897 | 3.1802 | 3.1802 | 3.1516 | 3.1516 | 3.1516 | 3.1516 | Si2 | 2.3212 | 3.8132 | 3.1505 | 3.1505 | 1.4869 | 5.1154 | 1.4870 | 1.4870 | 4.0999 | 4.0999 | Si3 | 2.3212 | 3.8132 | 3.1505 | 3.1505 | 5.1154 | 1.4869 | 4.0999 | 4.0999 | 1.4870 | 1.4870 | H4 | 1.4897 | 3.1505 | 3.1505 | 2.4107 | 3.6332 | 3.6332 | 3.6178 | 4.3475 | 4.3475 | 3.6178 | H5 | 1.4897 | 3.1505 | 3.1505 | 2.4107 | 3.6332 | 3.6332 | 4.3475 | 3.6178 | 3.6178 | 4.3475 | H6 | 3.1802 | 1.4869 | 5.1154 | 3.6332 | 3.6332 | 6.2826 | 2.4178 | 2.4178 | 5.4678 | 5.4678 | H7 | 3.1802 | 5.1154 | 1.4869 | 3.6332 | 3.6332 | 6.2826 | 5.4678 | 5.4678 | 2.4178 | 2.4178 | H8 | 3.1516 | 1.4870 | 4.0999 | 3.6178 | 4.3475 | 2.4178 | 5.4678 | 2.4109 | 4.5242 | 3.8283 | H9 | 3.1516 | 1.4870 | 4.0999 | 4.3475 | 3.6178 | 2.4178 | 5.4678 | 2.4109 | 3.8283 | 4.5242 | H10 | 3.1516 | 4.0999 | 1.4870 | 4.3475 | 3.6178 | 5.4678 | 2.4178 | 4.5242 | 3.8283 | 2.4109 | H11 | 3.1516 | 4.0999 | 1.4870 | 3.6178 | 4.3475 | 5.4678 | 2.4178 | 3.8283 | 4.5242 | 2.4109 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.365 | S1 | S2 | H8 | 109.760 | |
| S1 | S2 | H9 | 109.760 | S1 | S3 | H7 | 111.365 | |
| S1 | S3 | H10 | 109.760 | S1 | S3 | H11 | 109.760 | |
| S2 | S1 | S3 | 110.448 | S2 | S1 | H4 | 109.584 | |
| S2 | S1 | H5 | 109.584 | S3 | S1 | H4 | 109.584 | |
| S3 | S1 | H5 | 109.584 | H4 | S1 | H5 | 108.016 | |
| H6 | S2 | H8 | 108.783 | H6 | S2 | H9 | 108.783 | |
| H7 | S3 | H10 | 108.783 | H7 | S3 | H11 | 108.783 | |
| H8 | S2 | H9 | 108.327 | H10 | S3 | H11 | 108.327 |