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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 | -369.878449 |
| Energy at 298.15K | -369.886383 |
| HF Energy | -369.384334 |
| Nuclear repulsion energy | 114.056241 |
| 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 | 3173 | 3013 | 7.24 | |||
| 2 | A1 | 3075 | 2919 | 2.59 | |||
| 3 | A1 | 2259 | 2145 | 118.62 | |||
| 4 | A1 | 1478 | 1404 | 1.71 | |||
| 5 | A1 | 1292 | 1227 | 11.50 | |||
| 6 | A1 | 993 | 943 | 108.03 | |||
| 7 | A1 | 862 | 818 | 34.14 | |||
| 8 | A1 | 669 | 635 | 5.01 | |||
| 9 | A1 | 204 | 194 | 0.86 | |||
| 10 | A2 | 3170 | 3010 | 0.00 | |||
| 11 | A2 | 1469 | 1395 | 0.00 | |||
| 12 | A2 | 902 | 857 | 0.00 | |||
| 13 | A2 | 583 | 553 | 0.00 | |||
| 14 | A2 | 159 | 151 | 0.00 | |||
| 15 | B1 | 3170 | 3010 | 12.78 | |||
| 16 | B1 | 2257 | 2143 | 163.81 | |||
| 17 | B1 | 1482 | 1408 | 6.27 | |||
| 18 | B1 | 887 | 842 | 72.36 | |||
| 19 | B1 | 468 | 445 | 12.44 | |||
| 20 | B1 | 179 | 170 | 0.01 | |||
| 21 | B2 | 3174 | 3013 | 4.41 | |||
| 22 | B2 | 3076 | 2920 | 3.60 | |||
| 23 | B2 | 1471 | 1397 | 0.75 | |||
| 24 | B2 | 1287 | 1222 | 28.81 | |||
| 25 | B2 | 941 | 893 | 244.91 | |||
| 26 | B2 | 741 | 703 | 16.08 | |||
| 27 | B2 | 643 | 610 | 12.10 |
| A | B | C |
|---|---|---|
| 0.55641 | 0.19677 | 0.16221 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.549 |
| H2 | -1.198 | 0.000 | 1.425 |
| H3 | 1.198 | 0.000 | 1.425 |
| C4 | 0.000 | 1.550 | -0.512 |
| C5 | 0.000 | -1.550 | -0.512 |
| H6 | 0.000 | 2.446 | 0.107 |
| H7 | 0.000 | -2.446 | 0.107 |
| H8 | 0.881 | 1.584 | -1.152 |
| H9 | -0.881 | 1.584 | -1.152 |
| H10 | -0.881 | -1.584 | -1.152 |
| H11 | 0.881 | -1.584 | -1.152 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4842 | 1.4842 | 1.8786 | 1.8786 | 2.4859 | 2.4859 | 2.4855 | 2.4855 | 2.4855 | 2.4855 | H2 | 1.4842 | 2.3961 | 2.7553 | 2.7553 | 3.0262 | 3.0262 | 3.6705 | 3.0414 | 3.0414 | 3.6705 | H3 | 1.4842 | 2.3961 | 2.7553 | 2.7553 | 3.0262 | 3.0262 | 3.0414 | 3.6705 | 3.6705 | 3.0414 | C4 | 1.8786 | 2.7553 | 2.7553 | 3.1001 | 1.0891 | 4.0439 | 1.0894 | 1.0894 | 3.3174 | 3.3174 | C5 | 1.8786 | 2.7553 | 2.7553 | 3.1001 | 4.0439 | 1.0891 | 3.3174 | 3.3174 | 1.0894 | 1.0894 | H6 | 2.4859 | 3.0262 | 3.0262 | 1.0891 | 4.0439 | 4.8925 | 1.7621 | 1.7621 | 4.3128 | 4.3128 | H7 | 2.4859 | 3.0262 | 3.0262 | 4.0439 | 1.0891 | 4.8925 | 4.3128 | 4.3128 | 1.7621 | 1.7621 | H8 | 2.4855 | 3.6705 | 3.0414 | 1.0894 | 3.3174 | 1.7621 | 4.3128 | 1.7624 | 3.6245 | 3.1671 | H9 | 2.4855 | 3.0414 | 3.6705 | 1.0894 | 3.3174 | 1.7621 | 4.3128 | 1.7624 | 3.1671 | 3.6245 | H10 | 2.4855 | 3.0414 | 3.6705 | 3.3174 | 1.0894 | 4.3128 | 1.7621 | 3.6245 | 3.1671 | 1.7624 | H11 | 2.4855 | 3.6705 | 3.0414 | 3.3174 | 1.0894 | 4.3128 | 1.7621 | 3.1671 | 3.6245 | 1.7624 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 110.969 | Si1 | C4 | H8 | 110.922 | |
| Si1 | C4 | H9 | 110.922 | Si1 | C5 | H7 | 110.969 | |
| Si1 | C5 | H10 | 110.922 | Si1 | C5 | H11 | 110.922 | |
| H2 | Si1 | H3 | 107.643 | H2 | Si1 | C4 | 109.481 | |
| H2 | Si1 | C5 | 109.481 | H3 | Si1 | C4 | 109.481 | |
| H3 | Si1 | C5 | 109.481 | C4 | Si1 | C5 | 111.201 | |
| H6 | C4 | H8 | 107.962 | H6 | C4 | H9 | 107.962 | |
| H7 | C5 | H10 | 107.962 | H7 | C5 | H11 | 107.962 | |
| H8 | C4 | H9 | 107.973 | H10 | C5 | H11 | 107.973 |