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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 | -367.652588 |
| Energy at 298.15K | -367.660499 |
| Nuclear repulsion energy | 111.336701 |
| 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 | 3103 | 3009 | ||||
| 2 | A1 | 3022 | 2931 | ||||
| 3 | A1 | 2125 | 2061 | ||||
| 4 | A1 | 1545 | 1499 | ||||
| 5 | A1 | 1393 | 1351 | ||||
| 6 | A1 | 964 | 935 | ||||
| 7 | A1 | 938 | 910 | ||||
| 8 | A1 | 634 | 615 | ||||
| 9 | A1 | 197 | 191 | ||||
| 10 | A2 | 3099 | 3005 | ||||
| 11 | A2 | 1538 | 1492 | ||||
| 12 | A2 | 936 | 908 | ||||
| 13 | A2 | 615 | 597 | ||||
| 14 | A2 | 145 | 141 | ||||
| 15 | B1 | 3100 | 3006 | ||||
| 16 | B1 | 2124 | 2060 | ||||
| 17 | B1 | 1549 | 1502 | ||||
| 18 | B1 | 953 | 924 | ||||
| 19 | B1 | 464 | 450 | ||||
| 20 | B1 | 156 | 152 | ||||
| 21 | B2 | 3102 | 3009 | ||||
| 22 | B2 | 3023 | 2932 | ||||
| 23 | B2 | 1539 | 1493 | ||||
| 24 | B2 | 1386 | 1344 | ||||
| 25 | B2 | 947 | 918 | ||||
| 26 | B2 | 715 | 694 | ||||
| 27 | B2 | 688 | 667 |
| A | B | C |
|---|---|---|
| 0.53250 | 0.18568 | 0.15323 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.565 |
| H2 | -1.222 | 0.000 | 1.457 |
| H3 | 1.222 | 0.000 | 1.457 |
| C4 | 0.000 | 1.598 | -0.528 |
| C5 | 0.000 | -1.598 | -0.528 |
| H6 | 0.000 | 2.501 | 0.100 |
| H7 | 0.000 | -2.501 | 0.100 |
| H8 | 0.892 | 1.626 | -1.172 |
| H9 | -0.892 | 1.626 | -1.172 |
| H10 | -0.892 | -1.626 | -1.172 |
| H11 | 0.892 | -1.626 | -1.172 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.5128 | 1.5128 | 1.9368 | 1.9368 | 2.5440 | 2.5440 | 2.5411 | 2.5411 | 2.5411 | 2.5411 | H2 | 1.5128 | 2.4442 | 2.8267 | 2.8267 | 3.0969 | 3.0969 | 3.7448 | 3.1088 | 3.1088 | 3.7448 | H3 | 1.5128 | 2.4442 | 2.8267 | 2.8267 | 3.0969 | 3.0969 | 3.1088 | 3.7448 | 3.7448 | 3.1088 | C4 | 1.9368 | 2.8267 | 2.8267 | 3.1967 | 1.0997 | 4.1472 | 1.1001 | 1.1001 | 3.4064 | 3.4064 | C5 | 1.9368 | 2.8267 | 2.8267 | 3.1967 | 4.1472 | 1.0997 | 3.4064 | 3.4064 | 1.1001 | 1.1001 | H6 | 2.5440 | 3.0969 | 3.0969 | 1.0997 | 4.1472 | 5.0021 | 1.7830 | 1.7830 | 4.4093 | 4.4093 | H7 | 2.5440 | 3.0969 | 3.0969 | 4.1472 | 1.0997 | 5.0021 | 4.4093 | 4.4093 | 1.7830 | 1.7830 | H8 | 2.5411 | 3.7448 | 3.1088 | 1.1001 | 3.4064 | 1.7830 | 4.4093 | 1.7833 | 3.7082 | 3.2513 | H9 | 2.5411 | 3.1088 | 3.7448 | 1.1001 | 3.4064 | 1.7830 | 4.4093 | 1.7833 | 3.2513 | 3.7082 | H10 | 2.5411 | 3.1088 | 3.7448 | 3.4064 | 1.1001 | 4.4093 | 1.7830 | 3.7082 | 3.2513 | 1.7833 | H11 | 2.5411 | 3.7448 | 3.1088 | 3.4064 | 1.1001 | 4.4093 | 1.7830 | 3.2513 | 3.7082 | 1.7833 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 110.784 | Si1 | C4 | H8 | 110.547 | |
| Si1 | C4 | H9 | 110.547 | Si1 | C5 | H7 | 110.784 | |
| Si1 | C5 | H10 | 110.547 | Si1 | C5 | H11 | 110.547 | |
| H2 | Si1 | H3 | 107.771 | H2 | Si1 | C4 | 109.442 | |
| H2 | Si1 | C5 | 109.442 | H3 | Si1 | C4 | 109.442 | |
| H3 | Si1 | C5 | 109.442 | C4 | Si1 | C5 | 111.231 | |
| H6 | C4 | H8 | 108.294 | H6 | C4 | H9 | 108.294 | |
| H7 | C5 | H10 | 108.294 | H7 | C5 | H11 | 108.294 | |
| H8 | C4 | H9 | 108.288 | H10 | C5 | H11 | 108.288 |