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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 | -367.735680 |
| Energy at 298.15K | -367.743769 |
| Nuclear repulsion energy | 113.435675 |
| 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 | 3148 | 2929 | 16.25 | |||
| 2 | A1 | 3077 | 2863 | 4.08 | |||
| 3 | A1 | 2313 | 2153 | 119.19 | |||
| 4 | A1 | 1575 | 1465 | 3.90 | |||
| 5 | A1 | 1427 | 1328 | 17.45 | |||
| 6 | A1 | 1020 | 949 | 142.26 | |||
| 7 | A1 | 946 | 880 | 26.38 | |||
| 8 | A1 | 678 | 631 | 4.38 | |||
| 9 | A1 | 215 | 201 | 0.86 | |||
| 10 | A2 | 3143 | 2925 | 0.00 | |||
| 11 | A2 | 1567 | 1458 | 0.00 | |||
| 12 | A2 | 957 | 890 | 0.00 | |||
| 13 | A2 | 637 | 593 | 0.00 | |||
| 14 | A2 | 159 | 148 | 0.00 | |||
| 15 | B1 | 3145 | 2926 | 26.64 | |||
| 16 | B1 | 2310 | 2150 | 170.80 | |||
| 17 | B1 | 1578 | 1468 | 10.95 | |||
| 18 | B1 | 968 | 901 | 94.79 | |||
| 19 | B1 | 488 | 454 | 14.30 | |||
| 20 | B1 | 173 | 161 | 0.01 | |||
| 21 | B2 | 3148 | 2929 | 8.17 | |||
| 22 | B2 | 3075 | 2861 | 6.57 | |||
| 23 | B2 | 1569 | 1460 | 2.30 | |||
| 24 | B2 | 1423 | 1324 | 39.75 | |||
| 25 | B2 | 993 | 924 | 268.62 | |||
| 26 | B2 | 753 | 701 | 13.81 | |||
| 27 | B2 | 704 | 655 | 17.61 |
| A | B | C |
|---|---|---|
| 0.55509 | 0.19374 | 0.16017 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.550 |
| H2 | -1.199 | 0.000 | 1.431 |
| H3 | 1.199 | 0.000 | 1.431 |
| C4 | 0.000 | 1.561 | -0.513 |
| C5 | 0.000 | -1.561 | -0.513 |
| H6 | 0.000 | 2.462 | 0.110 |
| H7 | 0.000 | -2.462 | 0.110 |
| H8 | 0.886 | 1.596 | -1.157 |
| H9 | -0.886 | 1.596 | -1.157 |
| H10 | -0.886 | -1.596 | -1.157 |
| H11 | 0.886 | -1.596 | -1.157 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4878 | 1.4878 | 1.8886 | 1.8886 | 2.5015 | 2.5015 | 2.4995 | 2.4995 | 2.4995 | 2.4995 | H2 | 1.4878 | 2.3984 | 2.7664 | 2.7664 | 3.0408 | 3.0408 | 3.6871 | 3.0565 | 3.0565 | 3.6871 | H3 | 1.4878 | 2.3984 | 2.7664 | 2.7664 | 3.0408 | 3.0408 | 3.0565 | 3.6871 | 3.6871 | 3.0565 | C4 | 1.8886 | 2.7664 | 2.7664 | 3.1215 | 1.0959 | 4.0711 | 1.0964 | 1.0964 | 3.3411 | 3.3411 | C5 | 1.8886 | 2.7664 | 2.7664 | 3.1215 | 4.0711 | 1.0959 | 3.3411 | 3.3411 | 1.0964 | 1.0964 | H6 | 2.5015 | 3.0408 | 3.0408 | 1.0959 | 4.0711 | 4.9248 | 1.7729 | 1.7729 | 4.3426 | 4.3426 | H7 | 2.5015 | 3.0408 | 3.0408 | 4.0711 | 1.0959 | 4.9248 | 4.3426 | 4.3426 | 1.7729 | 1.7729 | H8 | 2.4995 | 3.6871 | 3.0565 | 1.0964 | 3.3411 | 1.7729 | 4.3426 | 1.7729 | 3.6505 | 3.1911 | H9 | 2.4995 | 3.0565 | 3.6871 | 1.0964 | 3.3411 | 1.7729 | 4.3426 | 1.7729 | 3.1911 | 3.6505 | H10 | 2.4995 | 3.0565 | 3.6871 | 3.3411 | 1.0964 | 4.3426 | 1.7729 | 3.6505 | 3.1911 | 1.7729 | H11 | 2.4995 | 3.6871 | 3.0565 | 3.3411 | 1.0964 | 4.3426 | 1.7729 | 3.1911 | 3.6505 | 1.7729 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.091 | Si1 | C4 | H8 | 110.922 | |
| Si1 | C4 | H9 | 110.922 | Si1 | C5 | H7 | 111.091 | |
| Si1 | C5 | H10 | 110.922 | Si1 | C5 | H11 | 110.922 | |
| H2 | Si1 | H3 | 107.421 | H2 | Si1 | C4 | 109.467 | |
| H2 | Si1 | C5 | 109.467 | H3 | Si1 | C4 | 109.467 | |
| H3 | Si1 | C5 | 109.467 | C4 | Si1 | C5 | 111.464 | |
| H6 | C4 | H8 | 107.934 | H6 | C4 | H9 | 107.934 | |
| H7 | C5 | H10 | 107.934 | H7 | C5 | H11 | 107.934 | |
| H8 | C4 | H9 | 107.902 | H10 | C5 | H11 | 107.902 |