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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 | -367.723531 |
| Energy at 298.15K | -367.731607 |
| Nuclear repulsion energy | 113.369796 |
| 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 | 3142 | 2989 | 13.37 | |||
| 2 | A1 | 3062 | 2913 | 2.89 | |||
| 3 | A1 | 2310 | 2198 | 117.44 | |||
| 4 | A1 | 1567 | 1490 | 3.27 | |||
| 5 | A1 | 1410 | 1341 | 15.78 | |||
| 6 | A1 | 1016 | 967 | 138.50 | |||
| 7 | A1 | 940 | 894 | 26.82 | |||
| 8 | A1 | 673 | 640 | 4.06 | |||
| 9 | A1 | 212 | 202 | 0.68 | |||
| 10 | A2 | 3138 | 2985 | 0.00 | |||
| 11 | A2 | 1558 | 1482 | 0.00 | |||
| 12 | A2 | 953 | 906 | 0.00 | |||
| 13 | A2 | 632 | 602 | 0.00 | |||
| 14 | A2 | 164 | 156 | 0.00 | |||
| 15 | B1 | 3139 | 2986 | 22.16 | |||
| 16 | B1 | 2309 | 2197 | 169.02 | |||
| 17 | B1 | 1570 | 1494 | 9.95 | |||
| 18 | B1 | 962 | 915 | 91.90 | |||
| 19 | B1 | 483 | 459 | 12.81 | |||
| 20 | B1 | 178 | 169 | 0.01 | |||
| 21 | B2 | 3142 | 2989 | 6.46 | |||
| 22 | B2 | 3063 | 2914 | 4.57 | |||
| 23 | B2 | 1561 | 1485 | 1.98 | |||
| 24 | B2 | 1406 | 1337 | 35.12 | |||
| 25 | B2 | 988 | 939 | 264.66 | |||
| 26 | B2 | 748 | 712 | 13.37 | |||
| 27 | B2 | 698 | 664 | 16.66 |
| A | B | C |
|---|---|---|
| 0.55437 | 0.19356 | 0.16002 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.551 |
| H2 | -1.199 | 0.000 | 1.432 |
| H3 | 1.199 | 0.000 | 1.432 |
| C4 | 0.000 | 1.562 | -0.513 |
| C5 | 0.000 | -1.562 | -0.513 |
| H6 | 0.000 | 2.464 | 0.111 |
| H7 | 0.000 | -2.464 | 0.111 |
| H8 | 0.888 | 1.595 | -1.158 |
| H9 | -0.888 | 1.595 | -1.158 |
| H10 | -0.888 | -1.595 | -1.158 |
| H11 | 0.888 | -1.595 | -1.158 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4881 | 1.4881 | 1.8897 | 1.8897 | 2.5030 | 2.5030 | 2.5000 | 2.5000 | 2.5000 | 2.5000 | H2 | 1.4881 | 2.3988 | 2.7677 | 2.7677 | 3.0421 | 3.0421 | 3.6884 | 3.0569 | 3.0569 | 3.6884 | H3 | 1.4881 | 2.3988 | 2.7677 | 2.7677 | 3.0421 | 3.0421 | 3.0569 | 3.6884 | 3.6884 | 3.0569 | C4 | 1.8897 | 2.7677 | 2.7677 | 3.1232 | 1.0972 | 4.0737 | 1.0976 | 1.0976 | 3.3414 | 3.3414 | C5 | 1.8897 | 2.7677 | 2.7677 | 3.1232 | 4.0737 | 1.0972 | 3.3414 | 3.3414 | 1.0976 | 1.0976 | H6 | 2.5030 | 3.0421 | 3.0421 | 1.0972 | 4.0737 | 4.9280 | 1.7758 | 1.7758 | 4.3439 | 4.3439 | H7 | 2.5030 | 3.0421 | 3.0421 | 4.0737 | 1.0972 | 4.9280 | 4.3439 | 4.3439 | 1.7758 | 1.7758 | H8 | 2.5000 | 3.6884 | 3.0569 | 1.0976 | 3.3414 | 1.7758 | 4.3439 | 1.7759 | 3.6503 | 3.1892 | H9 | 2.5000 | 3.0569 | 3.6884 | 1.0976 | 3.3414 | 1.7758 | 4.3439 | 1.7759 | 3.1892 | 3.6503 | H10 | 2.5000 | 3.0569 | 3.6884 | 3.3414 | 1.0976 | 4.3439 | 1.7758 | 3.6503 | 3.1892 | 1.7759 | H11 | 2.5000 | 3.6884 | 3.0569 | 3.3414 | 1.0976 | 4.3439 | 1.7758 | 3.1892 | 3.6503 | 1.7759 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.059 | Si1 | C4 | H8 | 110.820 | |
| Si1 | C4 | H9 | 110.820 | Si1 | C5 | H7 | 111.059 | |
| Si1 | C5 | H10 | 110.820 | Si1 | C5 | H11 | 110.820 | |
| H2 | Si1 | H3 | 107.409 | H2 | Si1 | C4 | 109.471 | |
| H2 | Si1 | C5 | 109.471 | H3 | Si1 | C4 | 109.471 | |
| H3 | Si1 | C5 | 109.471 | C4 | Si1 | C5 | 111.459 | |
| H6 | C4 | H8 | 108.013 | H6 | C4 | H9 | 108.013 | |
| H7 | C5 | H10 | 108.013 | H7 | C5 | H11 | 108.013 | |
| H8 | C4 | H9 | 107.991 | H10 | C5 | H11 | 107.991 |