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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 | -365.304190 |
| Energy at 298.15K | -365.312192 |
| Nuclear repulsion energy | 113.582932 |
| 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 | 4.13 | |||
| 2 | A1 | 3277 | 3277 | 1.01 | |||
| 3 | A1 | 2668 | 2668 | 14.58 | |||
| 4 | A1 | 1711 | 1711 | 0.27 | |||
| 5 | A1 | 1551 | 1551 | 0.13 | |||
| 6 | A1 | 1146 | 1146 | 119.57 | |||
| 7 | A1 | 1027 | 1027 | 28.89 | |||
| 8 | A1 | 761 | 761 | 0.52 | |||
| 9 | A1 | 239 | 239 | 2.87 | |||
| 10 | A2 | 3436 | 3436 | 0.00 | |||
| 11 | A2 | 1707 | 1707 | 0.00 | |||
| 12 | A2 | 1057 | 1057 | 0.00 | |||
| 13 | A2 | 743 | 743 | 0.00 | |||
| 14 | A2 | 134 | 134 | 0.00 | |||
| 15 | B1 | 3437 | 3437 | 6.40 | |||
| 16 | B1 | 2701 | 2701 | 21.39 | |||
| 17 | B1 | 1710 | 1710 | 1.09 | |||
| 18 | B1 | 1044 | 1044 | 62.64 | |||
| 19 | B1 | 557 | 557 | 22.29 | |||
| 20 | B1 | 144 | 144 | 0.05 | |||
| 21 | B2 | 3436 | 3436 | 1.71 | |||
| 22 | B2 | 3277 | 3277 | 2.26 | |||
| 23 | B2 | 1709 | 1709 | 0.03 | |||
| 24 | B2 | 1543 | 1543 | 0.01 | |||
| 25 | B2 | 1083 | 1083 | 224.22 | |||
| 26 | B2 | 853 | 853 | 4.76 | |||
| 27 | B2 | 816 | 816 | 28.83 |
| A | B | C |
|---|---|---|
| 0.55341 | 0.19510 | 0.16074 |
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 | 2.471 | 0.108 |
| H7 | 0.000 | -2.471 | 0.108 |
| H8 | 0.893 | 1.596 | -1.168 |
| H9 | -0.893 | 1.596 | -1.168 |
| H10 | -0.893 | -1.596 | -1.168 |
| H11 | 0.893 | -1.596 | -1.168 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4491 | 1.4491 | 1.8855 | 1.8855 | 2.5111 | 2.5111 | 2.5140 | 2.5140 | 2.5140 | 2.5140 | H2 | 1.4491 | 2.3478 | 2.7337 | 2.7337 | 3.0279 | 3.0279 | 3.6672 | 3.0420 | 3.0420 | 3.6672 | H3 | 1.4491 | 2.3478 | 2.7337 | 2.7337 | 3.0279 | 3.0279 | 3.0420 | 3.6672 | 3.6672 | 3.0420 | C4 | 1.8855 | 2.7337 | 2.7337 | 3.1049 | 1.1086 | 4.0708 | 1.1086 | 1.1086 | 3.3373 | 3.3373 | C5 | 1.8855 | 2.7337 | 2.7337 | 3.1049 | 4.0708 | 1.1086 | 3.3373 | 3.3373 | 1.1086 | 1.1086 | H6 | 2.5111 | 3.0279 | 3.0279 | 1.1086 | 4.0708 | 4.9413 | 1.7868 | 1.7868 | 4.3545 | 4.3545 | H7 | 2.5111 | 3.0279 | 3.0279 | 4.0708 | 1.1086 | 4.9413 | 4.3545 | 4.3545 | 1.7868 | 1.7868 | H8 | 2.5140 | 3.6672 | 3.0420 | 1.1086 | 3.3373 | 1.7868 | 4.3545 | 1.7866 | 3.6573 | 3.1913 | H9 | 2.5140 | 3.0420 | 3.6672 | 1.1086 | 3.3373 | 1.7868 | 4.3545 | 1.7866 | 3.1913 | 3.6573 | H10 | 2.5140 | 3.0420 | 3.6672 | 3.3373 | 1.1086 | 4.3545 | 1.7868 | 3.6573 | 3.1913 | 1.7866 | H11 | 2.5140 | 3.6672 | 3.0420 | 3.3373 | 1.1086 | 4.3545 | 1.7868 | 3.1913 | 3.6573 | 1.7866 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.340 | Si1 | C4 | H8 | 111.556 | |
| Si1 | C4 | H9 | 111.556 | Si1 | C5 | H7 | 111.340 | |
| Si1 | C5 | H10 | 111.556 | Si1 | C5 | H11 | 111.556 | |
| H2 | Si1 | H3 | 108.213 | H2 | Si1 | C4 | 109.434 | |
| H2 | Si1 | C5 | 109.434 | H3 | Si1 | C4 | 109.434 | |
| H3 | Si1 | C5 | 109.434 | C4 | Si1 | C5 | 110.845 | |
| H6 | C4 | H8 | 107.391 | H6 | C4 | H9 | 107.391 | |
| H7 | C5 | H10 | 107.391 | H7 | C5 | H11 | 107.391 | |
| H8 | C4 | H9 | 107.374 | H10 | C5 | H11 | 107.374 |