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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 | -365.303907 |
| Energy at 298.15K | -365.311913 |
| Nuclear repulsion energy | 113.590460 |
| 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 | 3437 | 3437 | 3.93 | |||
| 2 | A1 | 3278 | 3278 | 0.95 | |||
| 3 | A1 | 2670 | 2670 | 13.86 | |||
| 4 | A1 | 1711 | 1711 | 0.30 | |||
| 5 | A1 | 1551 | 1551 | 0.13 | |||
| 6 | A1 | 1148 | 1148 | 118.66 | |||
| 7 | A1 | 1029 | 1029 | 28.94 | |||
| 8 | A1 | 761 | 761 | 0.45 | |||
| 9 | A1 | 240 | 240 | 2.83 | |||
| 10 | A2 | 3437 | 3437 | 0.00 | |||
| 11 | A2 | 1707 | 1707 | 0.00 | |||
| 12 | A2 | 1059 | 1059 | 0.00 | |||
| 13 | A2 | 745 | 745 | 0.00 | |||
| 14 | A2 | 134 | 134 | 0.00 | |||
| 15 | B1 | 3437 | 3437 | 6.09 | |||
| 16 | B1 | 2703 | 2703 | 20.38 | |||
| 17 | B1 | 1710 | 1710 | 1.15 | |||
| 18 | B1 | 1046 | 1046 | 62.79 | |||
| 19 | B1 | 558 | 558 | 22.04 | |||
| 20 | B1 | 144 | 144 | 0.05 | |||
| 21 | B2 | 3437 | 3437 | 1.62 | |||
| 22 | B2 | 3278 | 3278 | 2.11 | |||
| 23 | B2 | 1709 | 1709 | 0.03 | |||
| 24 | B2 | 1543 | 1543 | 0.01 | |||
| 25 | B2 | 1086 | 1086 | 222.48 | |||
| 26 | B2 | 853 | 853 | 4.51 | |||
| 27 | B2 | 817 | 817 | 28.32 |
| A | B | C |
|---|---|---|
| 0.55344 | 0.19514 | 0.16076 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.557 |
| H2 | -1.174 | 0.000 | 1.407 |
| H3 | 1.174 | 0.000 | 1.407 |
| C4 | 0.000 | 1.552 | -0.513 |
| C5 | 0.000 | -1.552 | -0.513 |
| H6 | 0.000 | 2.470 | 0.108 |
| H7 | 0.000 | -2.470 | 0.108 |
| H8 | 0.893 | 1.595 | -1.168 |
| H9 | -0.893 | 1.595 | -1.168 |
| H10 | -0.893 | -1.595 | -1.168 |
| H11 | 0.893 | -1.595 | -1.168 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4489 | 1.4489 | 1.8854 | 1.8854 | 2.5109 | 2.5109 | 2.5138 | 2.5138 | 2.5138 | 2.5138 | H2 | 1.4489 | 2.3476 | 2.7335 | 2.7335 | 3.0276 | 3.0276 | 3.6669 | 3.0417 | 3.0417 | 3.6669 | H3 | 1.4489 | 2.3476 | 2.7335 | 2.7335 | 3.0276 | 3.0276 | 3.0417 | 3.6669 | 3.6669 | 3.0417 | C4 | 1.8854 | 2.7335 | 2.7335 | 3.1047 | 1.1086 | 4.0705 | 1.1085 | 1.1085 | 3.3369 | 3.3369 | C5 | 1.8854 | 2.7335 | 2.7335 | 3.1047 | 4.0705 | 1.1086 | 3.3369 | 3.3369 | 1.1085 | 1.1085 | H6 | 2.5109 | 3.0276 | 3.0276 | 1.1086 | 4.0705 | 4.9409 | 1.7868 | 1.7868 | 4.3540 | 4.3540 | H7 | 2.5109 | 3.0276 | 3.0276 | 4.0705 | 1.1086 | 4.9409 | 4.3540 | 4.3540 | 1.7868 | 1.7868 | H8 | 2.5138 | 3.6669 | 3.0417 | 1.1085 | 3.3369 | 1.7868 | 4.3540 | 1.7866 | 3.6568 | 3.1907 | H9 | 2.5138 | 3.0417 | 3.6669 | 1.1085 | 3.3369 | 1.7868 | 4.3540 | 1.7866 | 3.1907 | 3.6568 | H10 | 2.5138 | 3.0417 | 3.6669 | 3.3369 | 1.1085 | 4.3540 | 1.7868 | 3.6568 | 3.1907 | 1.7866 | H11 | 2.5138 | 3.6669 | 3.0417 | 3.3369 | 1.1085 | 4.3540 | 1.7868 | 3.1907 | 3.6568 | 1.7866 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.333 | Si1 | C4 | H8 | 111.548 | |
| Si1 | C4 | H9 | 111.548 | Si1 | C5 | H7 | 111.333 | |
| Si1 | C5 | H10 | 111.548 | Si1 | C5 | H11 | 111.548 | |
| H2 | Si1 | H3 | 108.213 | H2 | Si1 | C4 | 109.436 | |
| H2 | Si1 | C5 | 109.436 | H3 | Si1 | C4 | 109.436 | |
| H3 | Si1 | C5 | 109.436 | C4 | Si1 | C5 | 110.840 | |
| H6 | C4 | H8 | 107.399 | H6 | C4 | H9 | 107.399 | |
| H7 | C5 | H10 | 107.399 | H7 | C5 | H11 | 107.399 | |
| H8 | C4 | H9 | 107.382 | H10 | C5 | H11 | 107.382 |