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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 | -369.732521 |
| Energy at 298.15K | -369.740470 |
| HF Energy | -369.319012 |
| Nuclear repulsion energy | 113.498996 |
| 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 | 3151 | 2993 | 16.07 | |||
| 2 | A1 | 3067 | 2913 | 4.38 | |||
| 3 | A1 | 2241 | 2129 | 130.04 | |||
| 4 | A1 | 1518 | 1442 | 3.02 | |||
| 5 | A1 | 1375 | 1306 | 13.04 | |||
| 6 | A1 | 983 | 933 | 120.75 | |||
| 7 | A1 | 908 | 862 | 27.95 | |||
| 8 | A1 | 668 | 635 | 4.07 | |||
| 9 | A1 | 208 | 198 | 0.82 | |||
| 10 | A2 | 3146 | 2988 | 0.00 | |||
| 11 | A2 | 1509 | 1433 | 0.00 | |||
| 12 | A2 | 921 | 875 | 0.00 | |||
| 13 | A2 | 605 | 575 | 0.00 | |||
| 14 | A2 | 155 | 147 | 0.00 | |||
| 15 | B1 | 3147 | 2989 | 27.29 | |||
| 16 | B1 | 2242 | 2129 | 190.76 | |||
| 17 | B1 | 1521 | 1445 | 9.69 | |||
| 18 | B1 | 930 | 883 | 83.84 | |||
| 19 | B1 | 475 | 452 | 13.43 | |||
| 20 | B1 | 172 | 164 | 0.01 | |||
| 21 | B2 | 3151 | 2993 | 8.59 | |||
| 22 | B2 | 3067 | 2913 | 6.97 | |||
| 23 | B2 | 1512 | 1436 | 2.09 | |||
| 24 | B2 | 1369 | 1300 | 30.82 | |||
| 25 | B2 | 955 | 907 | 241.78 | |||
| 26 | B2 | 742 | 704 | 11.17 | |||
| 27 | B2 | 673 | 639 | 15.85 |
| A | B | C |
|---|---|---|
| 0.55195 | 0.19495 | 0.16082 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.551 |
| H2 | -1.208 | 0.000 | 1.435 |
| H3 | 1.208 | 0.000 | 1.435 |
| C4 | 0.000 | 1.556 | -0.514 |
| C5 | 0.000 | -1.556 | -0.514 |
| H6 | 0.000 | 2.460 | 0.107 |
| H7 | 0.000 | -2.460 | 0.107 |
| H8 | 0.886 | 1.593 | -1.159 |
| H9 | -0.886 | 1.593 | -1.159 |
| H10 | -0.886 | -1.593 | -1.159 |
| H11 | 0.886 | -1.593 | -1.159 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4973 | 1.4973 | 1.8856 | 1.8856 | 2.5001 | 2.5001 | 2.4996 | 2.4996 | 2.4996 | 2.4996 | H2 | 1.4973 | 2.4161 | 2.7714 | 2.7714 | 3.0459 | 3.0459 | 3.6954 | 3.0616 | 3.0616 | 3.6954 | H3 | 1.4973 | 2.4161 | 2.7714 | 2.7714 | 3.0459 | 3.0459 | 3.0616 | 3.6954 | 3.6954 | 3.0616 | C4 | 1.8856 | 2.7714 | 2.7714 | 3.1127 | 1.0966 | 4.0644 | 1.0970 | 1.0970 | 3.3350 | 3.3350 | C5 | 1.8856 | 2.7714 | 2.7714 | 3.1127 | 4.0644 | 1.0966 | 3.3350 | 3.3350 | 1.0970 | 1.0970 | H6 | 2.5001 | 3.0459 | 3.0459 | 1.0966 | 4.0644 | 4.9208 | 1.7722 | 1.7722 | 4.3383 | 4.3383 | H7 | 2.5001 | 3.0459 | 3.0459 | 4.0644 | 1.0966 | 4.9208 | 4.3383 | 4.3383 | 1.7722 | 1.7722 | H8 | 2.4996 | 3.6954 | 3.0616 | 1.0970 | 3.3350 | 1.7722 | 4.3383 | 1.7725 | 3.6463 | 3.1865 | H9 | 2.4996 | 3.0616 | 3.6954 | 1.0970 | 3.3350 | 1.7722 | 4.3383 | 1.7725 | 3.1865 | 3.6463 | H10 | 2.4996 | 3.0616 | 3.6954 | 3.3350 | 1.0970 | 4.3383 | 1.7722 | 3.6463 | 3.1865 | 1.7725 | H11 | 2.4996 | 3.6954 | 3.0616 | 3.3350 | 1.0970 | 4.3383 | 1.7722 | 3.1865 | 3.6463 | 1.7725 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.155 | Si1 | C4 | H8 | 111.096 | |
| Si1 | C4 | H9 | 111.096 | Si1 | C5 | H7 | 111.155 | |
| Si1 | C5 | H10 | 111.096 | Si1 | C5 | H11 | 111.096 | |
| H2 | Si1 | H3 | 107.579 | H2 | Si1 | C4 | 109.482 | |
| H2 | Si1 | C5 | 109.482 | H3 | Si1 | C4 | 109.482 | |
| H3 | Si1 | C5 | 109.482 | C4 | Si1 | C5 | 111.257 | |
| H6 | C4 | H8 | 107.778 | H6 | C4 | H9 | 107.778 | |
| H7 | C5 | H10 | 107.778 | H7 | C5 | H11 | 107.778 | |
| H8 | C4 | H9 | 107.779 | H10 | C5 | H11 | 107.779 |