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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 | -367.739599 |
| Energy at 298.15K | -367.747678 |
| Nuclear repulsion energy | 113.444433 |
| 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 | 3143 | 2980 | 13.17 | |||
| 2 | A1 | 3063 | 2904 | 2.86 | |||
| 3 | A1 | 2311 | 2190 | 117.12 | |||
| 4 | A1 | 1566 | 1485 | 3.26 | |||
| 5 | A1 | 1410 | 1336 | 15.93 | |||
| 6 | A1 | 1017 | 964 | 137.90 | |||
| 7 | A1 | 940 | 891 | 27.32 | |||
| 8 | A1 | 674 | 639 | 4.02 | |||
| 9 | A1 | 212 | 201 | 0.67 | |||
| 10 | A2 | 3139 | 2976 | 0.00 | |||
| 11 | A2 | 1558 | 1477 | 0.00 | |||
| 12 | A2 | 953 | 903 | 0.00 | |||
| 13 | A2 | 632 | 599 | 0.00 | |||
| 14 | A2 | 164 | 155 | 0.00 | |||
| 15 | B1 | 3141 | 2977 | 21.86 | |||
| 16 | B1 | 2310 | 2190 | 168.52 | |||
| 17 | B1 | 1570 | 1488 | 9.97 | |||
| 18 | B1 | 961 | 911 | 92.13 | |||
| 19 | B1 | 483 | 457 | 12.73 | |||
| 20 | B1 | 179 | 169 | 0.01 | |||
| 21 | B2 | 3143 | 2980 | 6.35 | |||
| 22 | B2 | 3064 | 2905 | 4.48 | |||
| 23 | B2 | 1560 | 1479 | 1.99 | |||
| 24 | B2 | 1405 | 1332 | 35.53 | |||
| 25 | B2 | 988 | 936 | 264.68 | |||
| 26 | B2 | 749 | 710 | 13.08 | |||
| 27 | B2 | 697 | 661 | 16.51 |
| A | B | C |
|---|---|---|
| 0.55511 | 0.19386 | 0.16029 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.550 |
| H2 | -1.199 | 0.000 | 1.431 |
| H3 | 1.199 | 0.000 | 1.431 |
| C4 | 0.000 | 1.560 | -0.513 |
| C5 | 0.000 | -1.560 | -0.513 |
| H6 | 0.000 | 2.462 | 0.111 |
| H7 | 0.000 | -2.462 | 0.111 |
| H8 | 0.888 | 1.593 | -1.157 |
| H9 | -0.888 | 1.593 | -1.157 |
| H10 | -0.888 | -1.593 | -1.157 |
| H11 | 0.888 | -1.593 | -1.157 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4878 | 1.4878 | 1.8880 | 1.8880 | 2.5011 | 2.5011 | 2.4980 | 2.4980 | 2.4980 | 2.4980 | H2 | 1.4878 | 2.3981 | 2.7660 | 2.7660 | 3.0400 | 3.0400 | 3.6865 | 3.0547 | 3.0547 | 3.6865 | H3 | 1.4878 | 2.3981 | 2.7660 | 2.7660 | 3.0400 | 3.0400 | 3.0547 | 3.6865 | 3.6865 | 3.0547 | C4 | 1.8880 | 2.7660 | 2.7660 | 3.1206 | 1.0970 | 4.0708 | 1.0974 | 1.0974 | 3.3386 | 3.3386 | C5 | 1.8880 | 2.7660 | 2.7660 | 3.1206 | 4.0708 | 1.0970 | 3.3386 | 3.3386 | 1.0974 | 1.0974 | H6 | 2.5011 | 3.0400 | 3.0400 | 1.0970 | 4.0708 | 4.9246 | 1.7757 | 1.7757 | 4.3408 | 4.3408 | H7 | 2.5011 | 3.0400 | 3.0400 | 4.0708 | 1.0970 | 4.9246 | 4.3408 | 4.3408 | 1.7757 | 1.7757 | H8 | 2.4980 | 3.6865 | 3.0547 | 1.0974 | 3.3386 | 1.7757 | 4.3408 | 1.7759 | 3.6474 | 3.1859 | H9 | 2.4980 | 3.0547 | 3.6865 | 1.0974 | 3.3386 | 1.7757 | 4.3408 | 1.7759 | 3.1859 | 3.6474 | H10 | 2.4980 | 3.0547 | 3.6865 | 3.3386 | 1.0974 | 4.3408 | 1.7757 | 3.6474 | 3.1859 | 1.7759 | H11 | 2.4980 | 3.6865 | 3.0547 | 3.3386 | 1.0974 | 4.3408 | 1.7757 | 3.1859 | 3.6474 | 1.7759 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.039 | Si1 | C4 | H8 | 110.795 | |
| Si1 | C4 | H9 | 110.795 | Si1 | C5 | H7 | 111.039 | |
| Si1 | C5 | H10 | 110.795 | Si1 | C5 | H11 | 110.795 | |
| H2 | Si1 | H3 | 107.405 | H2 | Si1 | C4 | 109.470 | |
| H2 | Si1 | C5 | 109.470 | H3 | Si1 | C4 | 109.470 | |
| H3 | Si1 | C5 | 109.470 | C4 | Si1 | C5 | 111.465 | |
| H6 | C4 | H8 | 108.036 | H6 | C4 | H9 | 108.036 | |
| H7 | C5 | H10 | 108.036 | H7 | C5 | H11 | 108.036 | |
| H8 | C4 | H9 | 108.019 | H10 | C5 | H11 | 108.019 |