| |
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 | -369.882142 |
| Energy at 298.15K | -369.890102 |
| Nuclear repulsion energy | 114.011287 |
| 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 | 3005 | 10.11 | |||
| 2 | A1 | 3079 | 2916 | 3.44 | |||
| 3 | A1 | 2247 | 2129 | 123.43 | |||
| 4 | A1 | 1510 | 1430 | 6.09 | |||
| 5 | A1 | 1354 | 1283 | 19.92 | |||
| 6 | A1 | 996 | 943 | 126.46 | |||
| 7 | A1 | 895 | 848 | 34.09 | |||
| 8 | A1 | 676 | 640 | 4.64 | |||
| 9 | A1 | 210 | 199 | 1.17 | |||
| 10 | A2 | 3171 | 3003 | 0.00 | |||
| 11 | A2 | 1501 | 1422 | 0.00 | |||
| 12 | A2 | 920 | 871 | 0.00 | |||
| 13 | A2 | 603 | 571 | 0.00 | |||
| 14 | A2 | 151 | 143 | 0.00 | |||
| 15 | B1 | 3172 | 3004 | 18.20 | |||
| 16 | B1 | 2243 | 2125 | 173.01 | |||
| 17 | B1 | 1515 | 1435 | 16.14 | |||
| 18 | B1 | 922 | 873 | 89.22 | |||
| 19 | B1 | 473 | 448 | 14.02 | |||
| 20 | B1 | 169 | 160 | 0.00 | |||
| 21 | B2 | 3174 | 3006 | 5.87 | |||
| 22 | B2 | 3080 | 2917 | 6.08 | |||
| 23 | B2 | 1503 | 1423 | 3.72 | |||
| 24 | B2 | 1346 | 1275 | 48.16 | |||
| 25 | B2 | 959 | 908 | 265.94 | |||
| 26 | B2 | 748 | 709 | 13.28 | |||
| 27 | B2 | 664 | 629 | 14.45 |
| A | B | C |
|---|---|---|
| 0.55649 | 0.19680 | 0.16230 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.551 |
| H2 | -1.201 | 0.000 | 1.428 |
| H3 | 1.201 | 0.000 | 1.428 |
| C4 | 0.000 | 1.546 | -0.512 |
| C5 | 0.000 | -1.546 | -0.512 |
| H6 | 0.000 | 2.452 | 0.099 |
| H7 | 0.000 | -2.452 | 0.099 |
| H8 | 0.882 | 1.583 | -1.156 |
| H9 | -0.882 | 1.583 | -1.156 |
| H10 | -0.882 | -1.583 | -1.156 |
| H11 | 0.882 | -1.583 | -1.156 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4868 | 1.4868 | 1.8763 | 1.8763 | 2.4933 | 2.4933 | 2.4896 | 2.4896 | 2.4896 | 2.4896 | H2 | 1.4868 | 2.4014 | 2.7558 | 2.7558 | 3.0363 | 3.0363 | 3.6769 | 3.0470 | 3.0470 | 3.6769 | H3 | 1.4868 | 2.4014 | 2.7558 | 2.7558 | 3.0363 | 3.0363 | 3.0470 | 3.6769 | 3.6769 | 3.0470 | C4 | 1.8763 | 2.7558 | 2.7558 | 3.0927 | 1.0924 | 4.0448 | 1.0927 | 1.0927 | 3.3148 | 3.3148 | C5 | 1.8763 | 2.7558 | 2.7558 | 3.0927 | 4.0448 | 1.0924 | 3.3148 | 3.3148 | 1.0927 | 1.0927 | H6 | 2.4933 | 3.0363 | 3.0363 | 1.0924 | 4.0448 | 4.9040 | 1.7627 | 1.7627 | 4.3171 | 4.3171 | H7 | 2.4933 | 3.0363 | 3.0363 | 4.0448 | 1.0924 | 4.9040 | 4.3171 | 4.3171 | 1.7627 | 1.7627 | H8 | 2.4896 | 3.6769 | 3.0470 | 1.0927 | 3.3148 | 1.7627 | 4.3171 | 1.7637 | 3.6249 | 3.1669 | H9 | 2.4896 | 3.0470 | 3.6769 | 1.0927 | 3.3148 | 1.7627 | 4.3171 | 1.7637 | 3.1669 | 3.6249 | H10 | 2.4896 | 3.0470 | 3.6769 | 3.3148 | 1.0927 | 4.3171 | 1.7627 | 3.6249 | 3.1669 | 1.7637 | H11 | 2.4896 | 3.6769 | 3.0470 | 3.3148 | 1.0927 | 4.3171 | 1.7627 | 3.1669 | 3.6249 | 1.7637 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.503 | Si1 | C4 | H8 | 111.212 | |
| Si1 | C4 | H9 | 111.212 | Si1 | C5 | H7 | 111.503 | |
| Si1 | C5 | H10 | 111.212 | Si1 | C5 | H11 | 111.212 | |
| H2 | Si1 | H3 | 107.723 | H2 | Si1 | C4 | 109.513 | |
| H2 | Si1 | C5 | 109.513 | H3 | Si1 | C4 | 109.513 | |
| H3 | Si1 | C5 | 109.513 | C4 | Si1 | C5 | 111.005 | |
| H6 | C4 | H8 | 107.548 | H6 | C4 | H9 | 107.548 | |
| H7 | C5 | H10 | 107.548 | H7 | C5 | H11 | 107.548 | |
| H8 | C4 | H9 | 107.623 | H10 | C5 | H11 | 107.623 |