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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 | -872.207994 |
| Energy at 298.15K | -872.215793 |
| HF Energy | -871.488919 |
| Nuclear repulsion energy | 194.700055 |
| 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 | 2292 | 2173 | 117.62 | |||
| 2 | A1 | 2281 | 2162 | 26.50 | |||
| 3 | A1 | 2264 | 2146 | 67.28 | |||
| 4 | A1 | 990 | 939 | 77.47 | |||
| 5 | A1 | 961 | 912 | 0.01 | |||
| 6 | A1 | 919 | 871 | 211.10 | |||
| 7 | A1 | 582 | 552 | 5.67 | |||
| 8 | A1 | 408 | 387 | 0.53 | |||
| 9 | A1 | 93 | 88 | 1.41 | |||
| 10 | A2 | 2287 | 2168 | 0.00 | |||
| 11 | A2 | 983 | 932 | 0.00 | |||
| 12 | A2 | 725 | 688 | 0.00 | |||
| 13 | A2 | 420 | 398 | 0.00 | |||
| 14 | A2 | 96 | 91 | 0.00 | |||
| 15 | B1 | 2293 | 2174 | 233.89 | |||
| 16 | B1 | 2273 | 2155 | 15.13 | |||
| 17 | B1 | 988 | 936 | 80.94 | |||
| 18 | B1 | 610 | 578 | 9.64 | |||
| 19 | B1 | 318 | 302 | 21.44 | |||
| 20 | B1 | 117 | 111 | 0.11 | |||
| 21 | B2 | 2290 | 2172 | 96.11 | |||
| 22 | B2 | 2277 | 2158 | 79.22 | |||
| 23 | B2 | 983 | 932 | 42.27 | |||
| 24 | B2 | 904 | 857 | 338.87 | |||
| 25 | B2 | 727 | 689 | 264.37 | |||
| 26 | B2 | 480 | 455 | 7.47 | |||
| 27 | B2 | 438 | 415 | 23.59 |
| A | B | C |
|---|---|---|
| 0.30101 | 0.06920 | 0.05971 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.920 |
| Si2 | 0.000 | 1.895 | -0.429 |
| Si3 | 0.000 | -1.895 | -0.429 |
| H4 | 1.197 | 0.000 | 1.782 |
| H5 | -1.197 | 0.000 | 1.782 |
| H6 | 0.000 | 3.132 | 0.370 |
| H7 | 0.000 | -3.132 | 0.370 |
| H8 | 1.196 | 1.885 | -1.289 |
| H9 | -1.196 | 1.885 | -1.289 |
| H10 | -1.196 | -1.885 | -1.289 |
| H11 | 1.196 | -1.885 | -1.289 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3259 | 2.3259 | 1.4754 | 1.4754 | 3.1794 | 3.1794 | 3.1404 | 3.1404 | 3.1404 | 3.1404 | Si2 | 2.3259 | 3.7895 | 3.1487 | 3.1487 | 1.4726 | 5.0895 | 1.4731 | 1.4731 | 4.0563 | 4.0563 | Si3 | 2.3259 | 3.7895 | 3.1487 | 3.1487 | 5.0895 | 1.4726 | 4.0563 | 4.0563 | 1.4731 | 1.4731 | H4 | 1.4754 | 3.1487 | 3.1487 | 2.3936 | 3.6379 | 3.6379 | 3.6039 | 4.3259 | 4.3259 | 3.6039 | H5 | 1.4754 | 3.1487 | 3.1487 | 2.3936 | 3.6379 | 3.6379 | 4.3259 | 3.6039 | 3.6039 | 4.3259 | H6 | 3.1794 | 1.4726 | 5.0895 | 3.6379 | 3.6379 | 6.2631 | 2.3956 | 2.3956 | 5.4172 | 5.4172 | H7 | 3.1794 | 5.0895 | 1.4726 | 3.6379 | 3.6379 | 6.2631 | 5.4172 | 5.4172 | 2.3956 | 2.3956 | H8 | 3.1404 | 1.4731 | 4.0563 | 3.6039 | 4.3259 | 2.3956 | 5.4172 | 2.3919 | 4.4641 | 3.7692 | H9 | 3.1404 | 1.4731 | 4.0563 | 4.3259 | 3.6039 | 2.3956 | 5.4172 | 2.3919 | 3.7692 | 4.4641 | H10 | 3.1404 | 4.0563 | 1.4731 | 4.3259 | 3.6039 | 5.4172 | 2.3956 | 4.4641 | 3.7692 | 2.3919 | H11 | 3.1404 | 4.0563 | 1.4731 | 3.6039 | 4.3259 | 5.4172 | 2.3956 | 3.7692 | 4.4641 | 2.3919 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.678 | S1 | S2 | H8 | 109.452 | |
| S1 | S2 | H9 | 109.452 | S1 | S3 | H7 | 111.678 | |
| S1 | S3 | H10 | 109.452 | S1 | S3 | H11 | 109.452 | |
| S2 | S1 | S3 | 109.101 | S2 | S1 | H4 | 109.826 | |
| S2 | S1 | H5 | 109.826 | S3 | S1 | H4 | 109.826 | |
| S3 | S1 | H5 | 109.826 | H4 | S1 | H5 | 108.423 | |
| H6 | S2 | H8 | 108.826 | H6 | S2 | H9 | 108.826 | |
| H7 | S3 | H10 | 108.826 | H7 | S3 | H11 | 108.826 | |
| H8 | S2 | H9 | 108.550 | H10 | S3 | H11 | 108.550 |