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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 | -365.255995 |
| Energy at 298.15K | -365.264083 |
| Nuclear repulsion energy | 114.206001 |
| 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 | 3549 | 3155 | 2.93 | |||
| 2 | A1 | 3372 | 2997 | 0.54 | |||
| 3 | A1 | 2758 | 2452 | 20.25 | |||
| 4 | A1 | 1755 | 1560 | 0.32 | |||
| 5 | A1 | 1581 | 1406 | 0.50 | |||
| 6 | A1 | 1185 | 1054 | 134.89 | |||
| 7 | A1 | 1045 | 929 | 32.80 | |||
| 8 | A1 | 777 | 691 | 0.75 | |||
| 9 | A1 | 245 | 218 | 2.97 | |||
| 10 | A2 | 3549 | 3155 | 0.00 | |||
| 11 | A2 | 1751 | 1556 | 0.00 | |||
| 12 | A2 | 1082 | 962 | 0.00 | |||
| 13 | A2 | 760 | 675 | 0.00 | |||
| 14 | A2 | 138 | 122 | 0.00 | |||
| 15 | B1 | 3549 | 3155 | 4.61 | |||
| 16 | B1 | 2794 | 2484 | 29.60 | |||
| 17 | B1 | 1754 | 1559 | 1.30 | |||
| 18 | B1 | 1065 | 947 | 71.08 | |||
| 19 | B1 | 572 | 509 | 23.52 | |||
| 20 | B1 | 149 | 132 | 0.05 | |||
| 21 | B2 | 3548 | 3154 | 1.10 | |||
| 22 | B2 | 3373 | 2998 | 1.09 | |||
| 23 | B2 | 1753 | 1558 | 0.02 | |||
| 24 | B2 | 1574 | 1399 | 0.17 | |||
| 25 | B2 | 1112 | 989 | 258.33 | |||
| 26 | B2 | 870 | 774 | 4.21 | |||
| 27 | B2 | 834 | 742 | 28.08 |
| A | B | C |
|---|---|---|
| 0.56059 | 0.19681 | 0.16223 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.554 |
| H2 | -1.165 | 0.000 | 1.398 |
| H3 | 1.165 | 0.000 | 1.398 |
| C4 | 0.000 | 1.546 | -0.510 |
| C5 | 0.000 | -1.546 | -0.510 |
| H6 | 0.000 | 2.457 | 0.108 |
| H7 | 0.000 | -2.457 | 0.108 |
| H8 | 0.887 | 1.590 | -1.160 |
| H9 | -0.887 | 1.590 | -1.160 |
| H10 | -0.887 | -1.590 | -1.160 |
| H11 | 0.887 | -1.590 | -1.160 |
| Si1 | H2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 1.4389 | 1.4389 | 1.8770 | 1.8770 | 2.4969 | 2.4969 | 2.5000 | 2.5000 | 2.5000 | 2.5000 | H2 | 1.4389 | 2.3298 | 2.7185 | 2.7185 | 3.0096 | 3.0096 | 3.6443 | 3.0247 | 3.0247 | 3.6443 | H3 | 1.4389 | 2.3298 | 2.7185 | 2.7185 | 3.0096 | 3.0096 | 3.0247 | 3.6443 | 3.6443 | 3.0247 | C4 | 1.8770 | 2.7185 | 2.7185 | 3.0929 | 1.1003 | 4.0506 | 1.1002 | 1.1002 | 3.3233 | 3.3233 | C5 | 1.8770 | 2.7185 | 2.7185 | 3.0929 | 4.0506 | 1.1003 | 3.3233 | 3.3233 | 1.1002 | 1.1002 | H6 | 2.4969 | 3.0096 | 3.0096 | 1.1003 | 4.0506 | 4.9136 | 1.7736 | 1.7736 | 4.3322 | 4.3322 | H7 | 2.4969 | 3.0096 | 3.0096 | 4.0506 | 1.1003 | 4.9136 | 4.3322 | 4.3322 | 1.7736 | 1.7736 | H8 | 2.5000 | 3.6443 | 3.0247 | 1.1002 | 3.3233 | 1.7736 | 4.3322 | 1.7736 | 3.6407 | 3.1794 | H9 | 2.5000 | 3.0247 | 3.6443 | 1.1002 | 3.3233 | 1.7736 | 4.3322 | 1.7736 | 3.1794 | 3.6407 | H10 | 2.5000 | 3.0247 | 3.6443 | 3.3233 | 1.1002 | 4.3322 | 1.7736 | 3.6407 | 3.1794 | 1.7736 | H11 | 2.5000 | 3.6443 | 3.0247 | 3.3233 | 1.1002 | 4.3322 | 1.7736 | 3.1794 | 3.6407 | 1.7736 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C4 | H6 | 111.303 | Si1 | C4 | H8 | 111.540 | |
| Si1 | C4 | H9 | 111.540 | Si1 | C5 | H7 | 111.303 | |
| Si1 | C5 | H10 | 111.540 | Si1 | C5 | H11 | 111.540 | |
| H2 | Si1 | H3 | 108.115 | H2 | Si1 | C4 | 109.430 | |
| H2 | Si1 | C5 | 109.430 | H3 | Si1 | C4 | 109.430 | |
| H3 | Si1 | C5 | 109.430 | C4 | Si1 | C5 | 110.954 | |
| H6 | C4 | H8 | 107.410 | H6 | C4 | H9 | 107.410 | |
| H7 | C5 | H10 | 107.410 | H7 | C5 | H11 | 107.410 | |
| H8 | C4 | H9 | 107.411 | H10 | C5 | H11 | 107.411 |