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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 | -369.751680 |
| Energy at 298.15K | -369.759677 |
| Nuclear repulsion energy | 114.080198 |
| 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 | 3239 | 3027 | 11.34 | |||
| 2 | A1 | 3134 | 2929 | 2.53 | |||
| 3 | A1 | 2311 | 2159 | 139.37 | |||
| 4 | A1 | 1523 | 1423 | 1.66 | |||
| 5 | A1 | 1364 | 1275 | 12.52 | |||
| 6 | A1 | 1017 | 950 | 129.09 | |||
| 7 | A1 | 903 | 843 | 34.42 | |||
| 8 | A1 | 674 | 629 | 4.41 | |||
| 9 | A1 | 208 | 194 | 0.84 | |||
| 10 | A2 | 3236 | 3024 | 0.00 | |||
| 11 | A2 | 1513 | 1414 | 0.00 | |||
| 12 | A2 | 931 | 870 | 0.00 | |||
| 13 | A2 | 604 | 564 | 0.00 | |||
| 14 | A2 | 159 | 148 | 0.00 | |||
| 15 | B1 | 3237 | 3024 | 19.54 | |||
| 16 | B1 | 2312 | 2161 | 204.85 | |||
| 17 | B1 | 1527 | 1426 | 6.87 | |||
| 18 | B1 | 928 | 867 | 86.23 | |||
| 19 | B1 | 478 | 447 | 14.01 | |||
| 20 | B1 | 178 | 166 | 0.01 | |||
| 21 | B2 | 3239 | 3027 | 5.74 | |||
| 22 | B2 | 3135 | 2929 | 4.05 | |||
| 23 | B2 | 1516 | 1417 | 1.05 | |||
| 24 | B2 | 1359 | 1270 | 29.51 | |||
| 25 | B2 | 973 | 909 | 271.33 | |||
| 26 | B2 | 747 | 698 | 12.57 | |||
| 27 | B2 | 670 | 626 | 14.39 |
| A | B | C |
|---|---|---|
| 0.55841 | 0.19637 | 0.16201 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.550 |
| H2 | -1.194 | 0.000 | 1.424 |
| H3 | 1.194 | 0.000 | 1.424 |
| C4 | 0.000 | 1.550 | -0.512 |
| C5 | 0.000 | -1.550 | -0.512 |
| H6 | 0.000 | 2.449 | 0.100 |
| H7 | 0.000 | -2.449 | 0.100 |
| H8 | 0.879 | 1.583 | -1.152 |
| H9 | -0.879 | 1.583 | -1.152 |
| H10 | -0.879 | -1.583 | -1.152 |
| H11 | 0.879 | -1.583 | -1.152 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4795 | 1.4795 | 1.8793 | 1.8793 | 2.4900 | 2.4900 | 2.4861 | 2.4861 | 2.4861 | 2.4861 | H2 | 1.4795 | 2.3879 | 2.7528 | 2.7528 | 3.0292 | 3.0292 | 3.6668 | 3.0407 | 3.0407 | 3.6668 | H3 | 1.4795 | 2.3879 | 2.7528 | 2.7528 | 3.0292 | 3.0292 | 3.0407 | 3.6668 | 3.6668 | 3.0407 | C4 | 1.8793 | 2.7528 | 2.7528 | 3.1000 | 1.0879 | 4.0457 | 1.0882 | 1.0882 | 3.3169 | 3.3169 | C5 | 1.8793 | 2.7528 | 2.7528 | 3.1000 | 4.0457 | 1.0879 | 3.3169 | 3.3169 | 1.0882 | 1.0882 | H6 | 2.4900 | 3.0292 | 3.0292 | 1.0879 | 4.0457 | 4.8980 | 1.7584 | 1.7584 | 4.3132 | 4.3132 | H7 | 2.4900 | 3.0292 | 3.0292 | 4.0457 | 1.0879 | 4.8980 | 4.3132 | 4.3132 | 1.7584 | 1.7584 | H8 | 2.4861 | 3.6668 | 3.0407 | 1.0882 | 3.3169 | 1.7584 | 4.3132 | 1.7587 | 3.6225 | 3.1669 | H9 | 2.4861 | 3.0407 | 3.6668 | 1.0882 | 3.3169 | 1.7584 | 4.3132 | 1.7587 | 3.1669 | 3.6225 | H10 | 2.4861 | 3.0407 | 3.6668 | 3.3169 | 1.0882 | 4.3132 | 1.7584 | 3.6225 | 3.1669 | 1.7587 | H11 | 2.4861 | 3.6668 | 3.0407 | 3.3169 | 1.0882 | 4.3132 | 1.7584 | 3.1669 | 3.6225 | 1.7587 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.295 | Si1 | C4 | H8 | 110.979 | |
| Si1 | C4 | H9 | 110.979 | Si1 | C5 | H7 | 111.295 | |
| Si1 | C5 | H10 | 110.979 | Si1 | C5 | H11 | 110.979 | |
| H2 | Si1 | H3 | 107.601 | H2 | Si1 | C4 | 109.509 | |
| H2 | Si1 | C5 | 109.509 | H3 | Si1 | C4 | 109.509 | |
| H3 | Si1 | C5 | 109.509 | C4 | Si1 | C5 | 111.131 | |
| H6 | C4 | H8 | 107.810 | H6 | C4 | H9 | 107.810 | |
| H7 | C5 | H10 | 107.810 | H7 | C5 | H11 | 107.810 | |
| H8 | C4 | H9 | 107.813 | H10 | C5 | H11 | 107.813 |