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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 | -369.927353 |
| Energy at 298.15K | -369.935285 |
| HF Energy | -369.384271 |
| Nuclear repulsion energy | 113.822576 |
| 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 | 3133 | 2993 | 13.24 | |||
| 2 | A1 | 3048 | 2913 | 4.51 | |||
| 3 | A1 | 2228 | 2129 | 116.98 | |||
| 4 | A1 | 1484 | 1418 | 1.57 | |||
| 5 | A1 | 1311 | 1252 | 9.06 | |||
| 6 | A1 | 985 | 941 | 105.75 | |||
| 7 | A1 | 868 | 829 | 31.24 | |||
| 8 | A1 | 665 | 635 | 4.93 | |||
| 9 | A1 | 205 | 196 | 0.94 | |||
| 10 | A2 | 3127 | 2988 | 0.00 | |||
| 11 | A2 | 1476 | 1410 | 0.00 | |||
| 12 | A2 | 902 | 862 | 0.00 | |||
| 13 | A2 | 587 | 561 | 0.00 | |||
| 14 | A2 | 156 | 149 | 0.00 | |||
| 15 | B1 | 3129 | 2989 | 22.48 | |||
| 16 | B1 | 2225 | 2126 | 161.68 | |||
| 17 | B1 | 1488 | 1422 | 5.62 | |||
| 18 | B1 | 892 | 852 | 69.74 | |||
| 19 | B1 | 470 | 449 | 13.37 | |||
| 20 | B1 | 175 | 167 | 0.01 | |||
| 21 | B2 | 3132 | 2993 | 7.83 | |||
| 22 | B2 | 3049 | 2913 | 6.70 | |||
| 23 | B2 | 1478 | 1412 | 0.73 | |||
| 24 | B2 | 1305 | 1247 | 23.40 | |||
| 25 | B2 | 941 | 899 | 236.08 | |||
| 26 | B2 | 737 | 705 | 15.13 | |||
| 27 | B2 | 649 | 620 | 13.49 |
| A | B | C |
|---|---|---|
| 0.55631 | 0.19554 | 0.16142 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.550 |
| H2 | -1.201 | 0.000 | 1.429 |
| H3 | 1.201 | 0.000 | 1.429 |
| C4 | 0.000 | 1.554 | -0.513 |
| C5 | 0.000 | -1.554 | -0.513 |
| H6 | 0.000 | 2.452 | 0.107 |
| H7 | 0.000 | -2.452 | 0.107 |
| H8 | 0.882 | 1.589 | -1.154 |
| H9 | -0.882 | 1.589 | -1.154 |
| H10 | -0.882 | -1.589 | -1.154 |
| H11 | 0.882 | -1.589 | -1.154 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4880 | 1.4880 | 1.8822 | 1.8822 | 2.4911 | 2.4911 | 2.4909 | 2.4909 | 2.4909 | 2.4909 | H2 | 1.4880 | 2.4011 | 2.7612 | 2.7612 | 3.0327 | 3.0327 | 3.6787 | 3.0487 | 3.0487 | 3.6787 | H3 | 1.4880 | 2.4011 | 2.7612 | 2.7612 | 3.0327 | 3.0327 | 3.0487 | 3.6787 | 3.6787 | 3.0487 | C4 | 1.8822 | 2.7612 | 2.7612 | 3.1078 | 1.0909 | 4.0531 | 1.0914 | 1.0914 | 3.3267 | 3.3267 | C5 | 1.8822 | 2.7612 | 2.7612 | 3.1078 | 4.0531 | 1.0909 | 3.3267 | 3.3267 | 1.0914 | 1.0914 | H6 | 2.4911 | 3.0327 | 3.0327 | 1.0909 | 4.0531 | 4.9031 | 1.7645 | 1.7645 | 4.3237 | 4.3237 | H7 | 2.4911 | 3.0327 | 3.0327 | 4.0531 | 1.0909 | 4.9031 | 4.3237 | 4.3237 | 1.7645 | 1.7645 | H8 | 2.4909 | 3.6787 | 3.0487 | 1.0914 | 3.3267 | 1.7645 | 4.3237 | 1.7650 | 3.6350 | 3.1777 | H9 | 2.4909 | 3.0487 | 3.6787 | 1.0914 | 3.3267 | 1.7645 | 4.3237 | 1.7650 | 3.1777 | 3.6350 | H10 | 2.4909 | 3.0487 | 3.6787 | 3.3267 | 1.0914 | 4.3237 | 1.7645 | 3.6350 | 3.1777 | 1.7650 | H11 | 2.4909 | 3.6787 | 3.0487 | 3.3267 | 1.0914 | 4.3237 | 1.7645 | 3.1777 | 3.6350 | 1.7650 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.014 | Si1 | C4 | H8 | 110.976 | |
| Si1 | C4 | H9 | 110.976 | Si1 | C5 | H7 | 111.014 | |
| Si1 | C5 | H10 | 110.976 | Si1 | C5 | H11 | 110.976 | |
| H2 | Si1 | H3 | 107.575 | H2 | Si1 | C4 | 109.475 | |
| H2 | Si1 | C5 | 109.475 | H3 | Si1 | C4 | 109.475 | |
| H3 | Si1 | C5 | 109.475 | C4 | Si1 | C5 | 111.291 | |
| H6 | C4 | H8 | 107.910 | H6 | C4 | H9 | 107.910 | |
| H7 | C5 | H10 | 107.910 | H7 | C5 | H11 | 107.910 | |
| H8 | C4 | H9 | 107.915 | H10 | C5 | H11 | 107.915 |