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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 | -369.531704 |
| Energy at 298.15K | -369.539559 |
| Nuclear repulsion energy | 111.111466 |
| 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 | 3100 | 2987 | 22.02 | |||
| 2 | A1 | 3013 | 2903 | 9.42 | |||
| 3 | A1 | 2091 | 2015 | 130.53 | |||
| 4 | A1 | 1514 | 1459 | 4.60 | |||
| 5 | A1 | 1387 | 1337 | 8.28 | |||
| 6 | A1 | 947 | 913 | 135.86 | |||
| 7 | A1 | 933 | 899 | 5.66 | |||
| 8 | A1 | 622 | 599 | 3.58 | |||
| 9 | A1 | 196 | 189 | 1.30 | |||
| 10 | A2 | 3095 | 2982 | 0.00 | |||
| 11 | A2 | 1507 | 1453 | 0.00 | |||
| 12 | A2 | 930 | 896 | 0.00 | |||
| 13 | A2 | 605 | 583 | 0.00 | |||
| 14 | A2 | 142 | 137 | 0.00 | |||
| 15 | B1 | 3096 | 2984 | 37.86 | |||
| 16 | B1 | 2095 | 2019 | 195.12 | |||
| 17 | B1 | 1517 | 1462 | 11.63 | |||
| 18 | B1 | 951 | 917 | 78.98 | |||
| 19 | B1 | 460 | 443 | 18.68 | |||
| 20 | B1 | 155 | 149 | 0.01 | |||
| 21 | B2 | 3099 | 2987 | 12.27 | |||
| 22 | B2 | 3013 | 2903 | 17.56 | |||
| 23 | B2 | 1509 | 1454 | 3.36 | |||
| 24 | B2 | 1378 | 1328 | 17.76 | |||
| 25 | B2 | 937 | 903 | 202.99 | |||
| 26 | B2 | 705 | 679 | 36.59 | |||
| 27 | B2 | 682 | 657 | 16.78 |
| A | B | C |
|---|---|---|
| 0.52952 | 0.18524 | 0.15279 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.567 |
| H2 | -1.228 | 0.000 | 1.465 |
| H3 | 1.228 | 0.000 | 1.465 |
| C4 | 0.000 | 1.599 | -0.529 |
| C5 | 0.000 | -1.599 | -0.529 |
| H6 | 0.000 | 2.507 | 0.097 |
| H7 | 0.000 | -2.507 | 0.097 |
| H8 | 0.893 | 1.629 | -1.176 |
| H9 | -0.893 | 1.629 | -1.176 |
| H10 | -0.893 | -1.629 | -1.176 |
| H11 | 0.893 | -1.629 | -1.176 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.5214 | 1.5214 | 1.9388 | 1.9388 | 2.5505 | 2.5505 | 2.5467 | 2.5467 | 2.5467 | 2.5467 | H2 | 1.5214 | 2.4564 | 2.8358 | 2.8358 | 3.1087 | 3.1087 | 3.7581 | 3.1202 | 3.1202 | 3.7581 | H3 | 1.5214 | 2.4564 | 2.8358 | 2.8358 | 3.1087 | 3.1087 | 3.1202 | 3.7581 | 3.7581 | 3.1202 | C4 | 1.9388 | 2.8358 | 2.8358 | 3.1988 | 1.1023 | 4.1536 | 1.1029 | 1.1029 | 3.4110 | 3.4110 | C5 | 1.9388 | 2.8358 | 2.8358 | 3.1988 | 4.1536 | 1.1023 | 3.4110 | 3.4110 | 1.1029 | 1.1029 | H6 | 2.5505 | 3.1087 | 3.1087 | 1.1023 | 4.1536 | 5.0137 | 1.7855 | 1.7855 | 4.4179 | 4.4179 | H7 | 2.5505 | 3.1087 | 3.1087 | 4.1536 | 1.1023 | 5.0137 | 4.4179 | 4.4179 | 1.7855 | 1.7855 | H8 | 2.5467 | 3.7581 | 3.1202 | 1.1029 | 3.4110 | 1.7855 | 4.4179 | 1.7860 | 3.7146 | 3.2570 | H9 | 2.5467 | 3.1202 | 3.7581 | 1.1029 | 3.4110 | 1.7855 | 4.4179 | 1.7860 | 3.2570 | 3.7146 | H10 | 2.5467 | 3.1202 | 3.7581 | 3.4110 | 1.1029 | 4.4179 | 1.7855 | 3.7146 | 3.2570 | 1.7860 | H11 | 2.5467 | 3.7581 | 3.1202 | 3.4110 | 1.1029 | 4.4179 | 1.7855 | 3.2570 | 3.7146 | 1.7860 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 110.989 | Si1 | C4 | H8 | 110.679 | |
| Si1 | C4 | H9 | 110.679 | Si1 | C5 | H7 | 110.989 | |
| Si1 | C5 | H10 | 110.679 | Si1 | C5 | H11 | 110.679 | |
| H2 | Si1 | H3 | 107.658 | H2 | Si1 | C4 | 109.487 | |
| H2 | Si1 | C5 | 109.487 | H3 | Si1 | C4 | 109.487 | |
| H3 | Si1 | C5 | 109.487 | C4 | Si1 | C5 | 111.163 | |
| H6 | C4 | H8 | 108.124 | H6 | C4 | H9 | 108.124 | |
| H7 | C5 | H10 | 108.124 | H7 | C5 | H11 | 108.124 | |
| H8 | C4 | H9 | 108.138 | H10 | C5 | H11 | 108.138 |