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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 | -369.493058 |
| Energy at 298.15K | -369.500992 |
| Nuclear repulsion energy | 111.616366 |
| 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 | 3163 | 3005 | 17.47 | |||
| 2 | A1 | 3067 | 2914 | 6.55 | |||
| 3 | A1 | 2152 | 2045 | 151.31 | |||
| 4 | A1 | 1534 | 1457 | 4.81 | |||
| 5 | A1 | 1403 | 1333 | 10.61 | |||
| 6 | A1 | 972 | 924 | 149.55 | |||
| 7 | A1 | 948 | 900 | 9.34 | |||
| 8 | A1 | 635 | 603 | 4.05 | |||
| 9 | A1 | 200 | 190 | 1.35 | |||
| 10 | A2 | 3160 | 3002 | 0.00 | |||
| 11 | A2 | 1526 | 1450 | 0.00 | |||
| 12 | A2 | 945 | 898 | 0.00 | |||
| 13 | A2 | 616 | 585 | 0.00 | |||
| 14 | A2 | 147 | 139 | 0.00 | |||
| 15 | B1 | 3161 | 3003 | 30.27 | |||
| 16 | B1 | 2157 | 2049 | 228.25 | |||
| 17 | B1 | 1536 | 1459 | 12.25 | |||
| 18 | B1 | 964 | 916 | 86.48 | |||
| 19 | B1 | 468 | 445 | 19.87 | |||
| 20 | B1 | 162 | 154 | 0.01 | |||
| 21 | B2 | 3163 | 3005 | 9.10 | |||
| 22 | B2 | 3067 | 2914 | 12.49 | |||
| 23 | B2 | 1528 | 1452 | 3.51 | |||
| 24 | B2 | 1394 | 1324 | 23.22 | |||
| 25 | B2 | 957 | 909 | 232.97 | |||
| 26 | B2 | 717 | 681 | 32.38 | |||
| 27 | B2 | 695 | 661 | 20.91 |
| A | B | C |
|---|---|---|
| 0.53590 | 0.18665 | 0.15412 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.563 |
| H2 | -1.221 | 0.000 | 1.455 |
| H3 | 1.221 | 0.000 | 1.455 |
| C4 | 0.000 | 1.593 | -0.526 |
| C5 | 0.000 | -1.593 | -0.526 |
| H6 | 0.000 | 2.496 | 0.100 |
| H7 | 0.000 | -2.496 | 0.100 |
| H8 | 0.890 | 1.623 | -1.169 |
| H9 | -0.890 | 1.623 | -1.169 |
| H10 | -0.890 | -1.623 | -1.169 |
| H11 | 0.890 | -1.623 | -1.169 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.5126 | 1.5126 | 1.9298 | 1.9298 | 2.5386 | 2.5386 | 2.5352 | 2.5352 | 2.5352 | 2.5352 | H2 | 1.5126 | 2.4423 | 2.8206 | 2.8206 | 3.0918 | 3.0918 | 3.7391 | 3.1040 | 3.1040 | 3.7391 | H3 | 1.5126 | 2.4423 | 2.8206 | 2.8206 | 3.0918 | 3.0918 | 3.1040 | 3.7391 | 3.7391 | 3.1040 | C4 | 1.9298 | 2.8206 | 2.8206 | 3.1869 | 1.0982 | 4.1371 | 1.0986 | 1.0986 | 3.3990 | 3.3990 | C5 | 1.9298 | 2.8206 | 2.8206 | 3.1869 | 4.1371 | 1.0982 | 3.3990 | 3.3990 | 1.0986 | 1.0986 | H6 | 2.5386 | 3.0918 | 3.0918 | 1.0982 | 4.1371 | 4.9921 | 1.7789 | 1.7789 | 4.4013 | 4.4013 | H7 | 2.5386 | 3.0918 | 3.0918 | 4.1371 | 1.0982 | 4.9921 | 4.4013 | 4.4013 | 1.7789 | 1.7789 | H8 | 2.5352 | 3.7391 | 3.1040 | 1.0986 | 3.3990 | 1.7789 | 4.4013 | 1.7797 | 3.7024 | 3.2466 | H9 | 2.5352 | 3.1040 | 3.7391 | 1.0986 | 3.3990 | 1.7789 | 4.4013 | 1.7797 | 3.2466 | 3.7024 | H10 | 2.5352 | 3.1040 | 3.7391 | 3.3990 | 1.0986 | 4.4013 | 1.7789 | 3.7024 | 3.2466 | 1.7797 | H11 | 2.5352 | 3.7391 | 3.1040 | 3.3990 | 1.0986 | 4.4013 | 1.7789 | 3.2466 | 3.7024 | 1.7797 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 110.934 | Si1 | C4 | H8 | 110.665 | |
| Si1 | C4 | H9 | 110.665 | Si1 | C5 | H7 | 110.934 | |
| Si1 | C5 | H10 | 110.665 | Si1 | C5 | H11 | 110.665 | |
| H2 | Si1 | H3 | 107.666 | H2 | Si1 | C4 | 109.445 | |
| H2 | Si1 | C5 | 109.445 | H3 | Si1 | C4 | 109.445 | |
| H3 | Si1 | C5 | 109.445 | C4 | Si1 | C5 | 111.321 | |
| H6 | C4 | H8 | 108.141 | H6 | C4 | H9 | 108.141 | |
| H7 | C5 | H10 | 108.141 | H7 | C5 | H11 | 108.141 | |
| H8 | C4 | H9 | 108.190 | H10 | C5 | H11 | 108.190 |