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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -369.663946 |
| Energy at 298.15K | -369.671930 |
| HF Energy | -369.319301 |
| Nuclear repulsion energy | 113.641959 |
| 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 | 3203 | 3021 | 10.31 | |||
| 2 | A1 | 3107 | 2930 | 2.33 | |||
| 3 | A1 | 2285 | 2155 | 141.22 | |||
| 4 | A1 | 1530 | 1443 | 3.11 | |||
| 5 | A1 | 1376 | 1298 | 15.07 | |||
| 6 | A1 | 1004 | 946 | 128.94 | |||
| 7 | A1 | 911 | 859 | 32.04 | |||
| 8 | A1 | 671 | 633 | 4.27 | |||
| 9 | A1 | 208 | 196 | 0.75 | |||
| 10 | A2 | 3200 | 3018 | 0.00 | |||
| 11 | A2 | 1521 | 1434 | 0.00 | |||
| 12 | A2 | 930 | 877 | 0.00 | |||
| 13 | A2 | 608 | 573 | 0.00 | |||
| 14 | A2 | 160 | 151 | 0.00 | |||
| 15 | B1 | 3201 | 3018 | 17.95 | |||
| 16 | B1 | 2286 | 2156 | 209.98 | |||
| 17 | B1 | 1534 | 1446 | 10.14 | |||
| 18 | B1 | 936 | 883 | 89.57 | |||
| 19 | B1 | 478 | 450 | 13.03 | |||
| 20 | B1 | 177 | 167 | 0.01 | |||
| 21 | B2 | 3203 | 3021 | 5.21 | |||
| 22 | B2 | 3108 | 2930 | 3.64 | |||
| 23 | B2 | 1524 | 1437 | 2.06 | |||
| 24 | B2 | 1370 | 1292 | 34.99 | |||
| 25 | B2 | 968 | 913 | 259.99 | |||
| 26 | B2 | 744 | 701 | 12.08 | |||
| 27 | B2 | 675 | 636 | 14.68 |
| A | B | C |
|---|---|---|
| 0.55306 | 0.19529 | 0.16104 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.551 |
| H2 | -1.204 | 0.000 | 1.432 |
| H3 | 1.204 | 0.000 | 1.432 |
| C4 | 0.000 | 1.556 | -0.513 |
| C5 | 0.000 | -1.556 | -0.513 |
| H6 | 0.000 | 2.457 | 0.106 |
| H7 | 0.000 | -2.457 | 0.106 |
| H8 | 0.884 | 1.592 | -1.157 |
| H9 | -0.884 | 1.592 | -1.157 |
| H10 | -0.884 | -1.592 | -1.157 |
| H11 | 0.884 | -1.592 | -1.157 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4918 | 1.4918 | 1.8848 | 1.8848 | 2.4970 | 2.4970 | 2.4961 | 2.4961 | 2.4961 | 2.4961 | H2 | 1.4918 | 2.4073 | 2.7664 | 2.7664 | 3.0403 | 3.0403 | 3.6869 | 3.0556 | 3.0556 | 3.6869 | H3 | 1.4918 | 2.4073 | 2.7664 | 2.7664 | 3.0403 | 3.0403 | 3.0556 | 3.6869 | 3.6869 | 3.0556 | C4 | 1.8848 | 2.7664 | 2.7664 | 3.1113 | 1.0939 | 4.0603 | 1.0941 | 1.0941 | 3.3318 | 3.3318 | C5 | 1.8848 | 2.7664 | 2.7664 | 3.1113 | 4.0603 | 1.0939 | 3.3318 | 3.3318 | 1.0941 | 1.0941 | H6 | 2.4970 | 3.0403 | 3.0403 | 1.0939 | 4.0603 | 4.9142 | 1.7681 | 1.7681 | 4.3323 | 4.3323 | H7 | 2.4970 | 3.0403 | 3.0403 | 4.0603 | 1.0939 | 4.9142 | 4.3323 | 4.3323 | 1.7681 | 1.7681 | H8 | 2.4961 | 3.6869 | 3.0556 | 1.0941 | 3.3318 | 1.7681 | 4.3323 | 1.7683 | 3.6413 | 3.1831 | H9 | 2.4961 | 3.0556 | 3.6869 | 1.0941 | 3.3318 | 1.7681 | 4.3323 | 1.7683 | 3.1831 | 3.6413 | H10 | 2.4961 | 3.0556 | 3.6869 | 3.3318 | 1.0941 | 4.3323 | 1.7681 | 3.6413 | 3.1831 | 1.7683 | H11 | 2.4961 | 3.6869 | 3.0556 | 3.3318 | 1.0941 | 4.3323 | 1.7681 | 3.1831 | 3.6413 | 1.7683 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.124 | Si1 | C4 | H8 | 111.046 | |
| Si1 | C4 | H9 | 111.046 | Si1 | C5 | H7 | 111.124 | |
| Si1 | C5 | H10 | 111.046 | Si1 | C5 | H11 | 111.046 | |
| H2 | Si1 | H3 | 107.583 | H2 | Si1 | C4 | 109.482 | |
| H2 | Si1 | C5 | 109.482 | H3 | Si1 | C4 | 109.482 | |
| H3 | Si1 | C5 | 109.482 | C4 | Si1 | C5 | 111.254 | |
| H6 | C4 | H8 | 107.821 | H6 | C4 | H9 | 107.821 | |
| H7 | C5 | H10 | 107.821 | H7 | C5 | H11 | 107.821 | |
| H8 | C4 | H9 | 107.829 | H10 | C5 | H11 | 107.829 |