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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 | -369.729237 |
| Energy at 298.15K | -369.737227 |
| Nuclear repulsion energy | 113.901550 |
| 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 | 3235 | 3029 | 11.76 | |||
| 2 | A1 | 3131 | 2933 | 2.66 | |||
| 3 | A1 | 2302 | 2155 | 139.58 | |||
| 4 | A1 | 1521 | 1425 | 1.61 | |||
| 5 | A1 | 1362 | 1276 | 12.02 | |||
| 6 | A1 | 1016 | 952 | 129.71 | |||
| 7 | A1 | 902 | 844 | 33.42 | |||
| 8 | A1 | 671 | 628 | 4.52 | |||
| 9 | A1 | 207 | 194 | 0.85 | |||
| 10 | A2 | 3231 | 3026 | 0.00 | |||
| 11 | A2 | 1512 | 1416 | 0.00 | |||
| 12 | A2 | 929 | 870 | 0.00 | |||
| 13 | A2 | 603 | 565 | 0.00 | |||
| 14 | A2 | 159 | 149 | 0.00 | |||
| 15 | B1 | 3232 | 3027 | 20.28 | |||
| 16 | B1 | 2302 | 2156 | 205.22 | |||
| 17 | B1 | 1525 | 1428 | 6.77 | |||
| 18 | B1 | 928 | 869 | 85.38 | |||
| 19 | B1 | 478 | 448 | 14.02 | |||
| 20 | B1 | 178 | 166 | 0.01 | |||
| 21 | B2 | 3235 | 3029 | 6.04 | |||
| 22 | B2 | 3132 | 2933 | 4.26 | |||
| 23 | B2 | 1515 | 1419 | 1.04 | |||
| 24 | B2 | 1357 | 1270 | 28.09 | |||
| 25 | B2 | 971 | 910 | 270.55 | |||
| 26 | B2 | 744 | 696 | 12.82 | |||
| 27 | B2 | 669 | 627 | 14.80 |
| A | B | C |
|---|---|---|
| 0.55597 | 0.19582 | 0.16146 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.552 |
| H2 | -1.195 | 0.000 | 1.427 |
| H3 | 1.195 | 0.000 | 1.427 |
| C4 | 0.000 | 1.552 | -0.514 |
| C5 | 0.000 | -1.552 | -0.514 |
| H6 | 0.000 | 2.453 | 0.098 |
| H7 | 0.000 | -2.453 | 0.098 |
| H8 | 0.880 | 1.585 | -1.155 |
| H9 | -0.880 | 1.585 | -1.155 |
| H10 | -0.880 | -1.585 | -1.155 |
| H11 | 0.880 | -1.585 | -1.155 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4807 | 1.4807 | 1.8830 | 1.8830 | 2.4949 | 2.4949 | 2.4901 | 2.4901 | 2.4901 | 2.4901 | H2 | 1.4807 | 2.3898 | 2.7572 | 2.7572 | 3.0350 | 3.0350 | 3.6718 | 3.0455 | 3.0455 | 3.6718 | H3 | 1.4807 | 2.3898 | 2.7572 | 2.7572 | 3.0350 | 3.0350 | 3.0455 | 3.6718 | 3.6718 | 3.0455 | C4 | 1.8830 | 2.7572 | 2.7572 | 3.1045 | 1.0890 | 4.0519 | 1.0894 | 1.0894 | 3.3209 | 3.3209 | C5 | 1.8830 | 2.7572 | 2.7572 | 3.1045 | 4.0519 | 1.0890 | 3.3209 | 3.3209 | 1.0894 | 1.0894 | H6 | 2.4949 | 3.0350 | 3.0350 | 1.0890 | 4.0519 | 4.9064 | 1.7602 | 1.7602 | 4.3187 | 4.3187 | H7 | 2.4949 | 3.0350 | 3.0350 | 4.0519 | 1.0890 | 4.9064 | 4.3187 | 4.3187 | 1.7602 | 1.7602 | H8 | 2.4901 | 3.6718 | 3.0455 | 1.0894 | 3.3209 | 1.7602 | 4.3187 | 1.7603 | 3.6260 | 3.1700 | H9 | 2.4901 | 3.0455 | 3.6718 | 1.0894 | 3.3209 | 1.7602 | 4.3187 | 1.7603 | 3.1700 | 3.6260 | H10 | 2.4901 | 3.0455 | 3.6718 | 3.3209 | 1.0894 | 4.3187 | 1.7602 | 3.6260 | 3.1700 | 1.7603 | H11 | 2.4901 | 3.6718 | 3.0455 | 3.3209 | 1.0894 | 4.3187 | 1.7602 | 3.1700 | 3.6260 | 1.7603 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.348 | Si1 | C4 | H8 | 110.971 | |
| Si1 | C4 | H9 | 110.971 | Si1 | C5 | H7 | 111.348 | |
| Si1 | C5 | H10 | 110.971 | Si1 | C5 | H11 | 110.971 | |
| H2 | Si1 | H3 | 107.605 | H2 | Si1 | C4 | 109.529 | |
| H2 | Si1 | C5 | 109.529 | H3 | Si1 | C4 | 109.529 | |
| H3 | Si1 | C5 | 109.529 | C4 | Si1 | C5 | 111.051 | |
| H6 | C4 | H8 | 107.803 | H6 | C4 | H9 | 107.803 | |
| H7 | C5 | H10 | 107.803 | H7 | C5 | H11 | 107.803 | |
| H8 | C4 | H9 | 107.786 | H10 | C5 | H11 | 107.786 |