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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 | -369.970940 |
| Energy at 298.15K | -369.978926 |
| HF Energy | -369.384267 |
| Nuclear repulsion energy | 114.511794 |
| 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 | 3175 | 3014 | 6.51 | |||
| 2 | A1 | 3093 | 2936 | 2.35 | |||
| 3 | A1 | 2270 | 2155 | 118.90 | |||
| 4 | A1 | 1489 | 1413 | 1.91 | |||
| 5 | A1 | 1299 | 1233 | 12.58 | |||
| 6 | A1 | 998 | 948 | 106.14 | |||
| 7 | A1 | 865 | 821 | 36.26 | |||
| 8 | A1 | 675 | 641 | 4.82 | |||
| 9 | A1 | 204 | 193 | 0.86 | |||
| 10 | A2 | 3173 | 3012 | 0.00 | |||
| 11 | A2 | 1480 | 1405 | 0.00 | |||
| 12 | A2 | 906 | 860 | 0.00 | |||
| 13 | A2 | 583 | 554 | 0.00 | |||
| 14 | A2 | 173 | 164 | 0.00 | |||
| 15 | B1 | 3173 | 3013 | 11.61 | |||
| 16 | B1 | 2270 | 2155 | 164.24 | |||
| 17 | B1 | 1493 | 1418 | 6.55 | |||
| 18 | B1 | 890 | 845 | 73.45 | |||
| 19 | B1 | 470 | 447 | 12.25 | |||
| 20 | B1 | 191 | 181 | 0.02 | |||
| 21 | B2 | 3175 | 3015 | 3.98 | |||
| 22 | B2 | 3094 | 2937 | 3.13 | |||
| 23 | B2 | 1482 | 1407 | 0.84 | |||
| 24 | B2 | 1293 | 1228 | 32.21 | |||
| 25 | B2 | 940 | 893 | 245.23 | |||
| 26 | B2 | 749 | 711 | 15.22 | |||
| 27 | B2 | 642 | 609 | 12.30 |
| A | B | C |
|---|---|---|
| 0.56163 | 0.19828 | 0.16357 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.547 |
| H2 | -1.194 | 0.000 | 1.420 |
| H3 | 1.194 | 0.000 | 1.420 |
| C4 | 0.000 | 1.543 | -0.510 |
| C5 | 0.000 | -1.543 | -0.510 |
| H6 | 0.000 | 2.435 | 0.109 |
| H7 | 0.000 | -2.435 | 0.109 |
| H8 | 0.879 | 1.575 | -1.147 |
| H9 | -0.879 | 1.575 | -1.147 |
| H10 | -0.879 | -1.575 | -1.147 |
| H11 | 0.879 | -1.575 | -1.147 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4794 | 1.4794 | 1.8703 | 1.8703 | 2.4739 | 2.4739 | 2.4742 | 2.4742 | 2.4742 | 2.4742 | H2 | 1.4794 | 2.3888 | 2.7444 | 2.7444 | 3.0123 | 3.0123 | 3.6560 | 3.0278 | 3.0278 | 3.6560 | H3 | 1.4794 | 2.3888 | 2.7444 | 2.7444 | 3.0123 | 3.0123 | 3.0278 | 3.6560 | 3.6560 | 3.0278 | C4 | 1.8703 | 2.7444 | 2.7444 | 3.0861 | 1.0855 | 4.0258 | 1.0858 | 1.0858 | 3.3015 | 3.3015 | C5 | 1.8703 | 2.7444 | 2.7444 | 3.0861 | 4.0258 | 1.0855 | 3.3015 | 3.3015 | 1.0858 | 1.0858 | H6 | 2.4739 | 3.0123 | 3.0123 | 1.0855 | 4.0258 | 4.8697 | 1.7574 | 1.7574 | 4.2928 | 4.2928 | H7 | 2.4739 | 3.0123 | 3.0123 | 4.0258 | 1.0855 | 4.8697 | 4.2928 | 4.2928 | 1.7574 | 1.7574 | H8 | 2.4742 | 3.6560 | 3.0278 | 1.0858 | 3.3015 | 1.7574 | 4.2928 | 1.7578 | 3.6072 | 3.1500 | H9 | 2.4742 | 3.0278 | 3.6560 | 1.0858 | 3.3015 | 1.7574 | 4.2928 | 1.7578 | 3.1500 | 3.6072 | H10 | 2.4742 | 3.0278 | 3.6560 | 3.3015 | 1.0858 | 4.2928 | 1.7574 | 3.6072 | 3.1500 | 1.7578 | H11 | 2.4742 | 3.6560 | 3.0278 | 3.3015 | 1.0858 | 4.2928 | 1.7574 | 3.1500 | 3.6072 | 1.7578 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 110.831 | Si1 | C4 | H8 | 110.837 | |
| Si1 | C4 | H9 | 110.837 | Si1 | C5 | H7 | 110.831 | |
| Si1 | C5 | H10 | 110.837 | Si1 | C5 | H11 | 110.837 | |
| H2 | Si1 | H3 | 107.678 | H2 | Si1 | C4 | 109.478 | |
| H2 | Si1 | C5 | 109.478 | H3 | Si1 | C4 | 109.478 | |
| H3 | Si1 | C5 | 109.478 | C4 | Si1 | C5 | 111.181 | |
| H6 | C4 | H8 | 108.070 | H6 | C4 | H9 | 108.070 | |
| H7 | C5 | H10 | 108.070 | H7 | C5 | H11 | 108.070 | |
| H8 | C4 | H9 | 108.082 | H10 | C5 | H11 | 108.082 |