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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 | -369.665816 |
| Energy at 298.15K | -369.673831 |
| Nuclear repulsion energy | 113.706783 |
| 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 | 3218 | 2973 | 15.35 | |||
| 2 | A1 | 3133 | 2894 | 3.88 | |||
| 3 | A1 | 2297 | 2122 | 146.53 | |||
| 4 | A1 | 1548 | 1430 | 3.36 | |||
| 5 | A1 | 1400 | 1294 | 14.92 | |||
| 6 | A1 | 1011 | 933 | 134.72 | |||
| 7 | A1 | 921 | 851 | 30.66 | |||
| 8 | A1 | 676 | 625 | 4.57 | |||
| 9 | A1 | 212 | 196 | 1.00 | |||
| 10 | A2 | 3214 | 2969 | 0.00 | |||
| 11 | A2 | 1539 | 1422 | 0.00 | |||
| 12 | A2 | 940 | 868 | 0.00 | |||
| 13 | A2 | 617 | 570 | 0.00 | |||
| 14 | A2 | 157 | 145 | 0.00 | |||
| 15 | B1 | 3215 | 2970 | 25.82 | |||
| 16 | B1 | 2294 | 2119 | 217.81 | |||
| 17 | B1 | 1551 | 1433 | 10.25 | |||
| 18 | B1 | 947 | 874 | 91.09 | |||
| 19 | B1 | 484 | 447 | 15.30 | |||
| 20 | B1 | 174 | 160 | 0.01 | |||
| 21 | B2 | 3218 | 2973 | 7.83 | |||
| 22 | B2 | 3132 | 2893 | 6.66 | |||
| 23 | B2 | 1542 | 1424 | 2.07 | |||
| 24 | B2 | 1395 | 1288 | 35.79 | |||
| 25 | B2 | 980 | 905 | 266.89 | |||
| 26 | B2 | 750 | 693 | 12.52 | |||
| 27 | B2 | 685 | 632 | 16.39 |
| A | B | C |
|---|---|---|
| 0.55595 | 0.19497 | 0.16100 |
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 | 1.431 |
| H3 | 1.201 | 0.000 | 1.431 |
| C4 | 0.000 | 1.555 | -0.513 |
| C5 | 0.000 | -1.555 | -0.513 |
| H6 | 0.000 | 2.456 | 0.103 |
| H7 | 0.000 | -2.456 | 0.103 |
| H8 | 0.882 | 1.592 | -1.156 |
| H9 | -0.882 | 1.592 | -1.156 |
| H10 | -0.882 | -1.592 | -1.156 |
| H11 | 0.882 | -1.592 | -1.156 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4893 | 1.4893 | 1.8838 | 1.8838 | 2.4964 | 2.4964 | 2.4949 | 2.4949 | 2.4949 | 2.4949 | H2 | 1.4893 | 2.4021 | 2.7639 | 2.7639 | 3.0394 | 3.0394 | 3.6831 | 3.0544 | 3.0544 | 3.6831 | H3 | 1.4893 | 2.4021 | 2.7639 | 2.7639 | 3.0394 | 3.0394 | 3.0544 | 3.6831 | 3.6831 | 3.0544 | C4 | 1.8838 | 2.7639 | 2.7639 | 3.1102 | 1.0915 | 4.0582 | 1.0919 | 1.0919 | 3.3314 | 3.3314 | C5 | 1.8838 | 2.7639 | 2.7639 | 3.1102 | 4.0582 | 1.0915 | 3.3314 | 3.3314 | 1.0919 | 1.0919 | H6 | 2.4964 | 3.0394 | 3.0394 | 1.0915 | 4.0582 | 4.9121 | 1.7631 | 1.7631 | 4.3305 | 4.3305 | H7 | 2.4964 | 3.0394 | 3.0394 | 4.0582 | 1.0915 | 4.9121 | 4.3305 | 4.3305 | 1.7631 | 1.7631 | H8 | 2.4949 | 3.6831 | 3.0544 | 1.0919 | 3.3314 | 1.7631 | 4.3305 | 1.7634 | 3.6405 | 3.1850 | H9 | 2.4949 | 3.0544 | 3.6831 | 1.0919 | 3.3314 | 1.7631 | 4.3305 | 1.7634 | 3.1850 | 3.6405 | H10 | 2.4949 | 3.0544 | 3.6831 | 3.3314 | 1.0919 | 4.3305 | 1.7631 | 3.6405 | 3.1850 | 1.7634 | H11 | 2.4949 | 3.6831 | 3.0544 | 3.3314 | 1.0919 | 4.3305 | 1.7631 | 3.1850 | 3.6405 | 1.7634 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.277 | Si1 | C4 | H8 | 111.139 | |
| Si1 | C4 | H9 | 111.139 | Si1 | C5 | H7 | 111.277 | |
| Si1 | C5 | H10 | 111.139 | Si1 | C5 | H11 | 111.139 | |
| H2 | Si1 | H3 | 107.502 | H2 | Si1 | C4 | 109.494 | |
| H2 | Si1 | C5 | 109.494 | H3 | Si1 | C4 | 109.494 | |
| H3 | Si1 | C5 | 109.494 | C4 | Si1 | C5 | 111.282 | |
| H6 | C4 | H8 | 107.706 | H6 | C4 | H9 | 107.706 | |
| H7 | C5 | H10 | 107.706 | H7 | C5 | H11 | 107.706 | |
| H8 | C4 | H9 | 107.702 | H10 | C5 | H11 | 107.702 |