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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 | -871.702755 |
| Energy at 298.15K | -871.710472 |
| HF Energy | -871.385837 |
| Nuclear repulsion energy | 192.661410 |
| 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 | 2289 | 2148 | 173.21 | |||
| 2 | A1 | 2273 | 2133 | 20.58 | |||
| 3 | A1 | 2253 | 2114 | 94.64 | |||
| 4 | A1 | 973 | 913 | 74.47 | |||
| 5 | A1 | 949 | 891 | 12.24 | |||
| 6 | A1 | 916 | 860 | 194.78 | |||
| 7 | A1 | 587 | 550 | 8.19 | |||
| 8 | A1 | 405 | 380 | 0.82 | |||
| 9 | A1 | 101 | 95 | 1.62 | |||
| 10 | A2 | 2285 | 2144 | 0.00 | |||
| 11 | A2 | 962 | 903 | 0.00 | |||
| 12 | A2 | 732 | 687 | 0.00 | |||
| 13 | A2 | 430 | 404 | 0.00 | |||
| 14 | A2 | 79 | 74 | 0.00 | |||
| 15 | B1 | 2289 | 2148 | 301.82 | |||
| 16 | B1 | 2265 | 2126 | 37.99 | |||
| 17 | B1 | 966 | 907 | 85.65 | |||
| 18 | B1 | 619 | 581 | 10.35 | |||
| 19 | B1 | 319 | 300 | 22.84 | |||
| 20 | B1 | 100 | 94 | 0.06 | |||
| 21 | B2 | 2287 | 2146 | 91.13 | |||
| 22 | B2 | 2268 | 2128 | 122.14 | |||
| 23 | B2 | 964 | 905 | 35.54 | |||
| 24 | B2 | 907 | 851 | 322.01 | |||
| 25 | B2 | 753 | 706 | 323.03 | |||
| 26 | B2 | 488 | 458 | 3.88 | |||
| 27 | B2 | 451 | 424 | 24.26 |
| A | B | C |
|---|---|---|
| 0.31225 | 0.06609 | 0.05785 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.887 |
| Si2 | 0.000 | 1.940 | -0.417 |
| Si3 | 0.000 | -1.940 | -0.417 |
| H4 | 1.206 | 0.000 | 1.769 |
| H5 | -1.206 | 0.000 | 1.769 |
| H6 | 0.000 | 3.158 | 0.440 |
| H7 | 0.000 | -3.158 | 0.440 |
| H8 | 1.209 | 1.971 | -1.290 |
| H9 | -1.209 | 1.971 | -1.290 |
| H10 | -1.209 | -1.971 | -1.290 |
| H11 | 1.209 | -1.971 | -1.290 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3375 | 2.3375 | 1.4940 | 1.4940 | 3.1899 | 3.1899 | 3.1754 | 3.1754 | 3.1754 | 3.1754 | Si2 | 2.3375 | 3.8791 | 3.1618 | 3.1618 | 1.4902 | 5.1695 | 1.4907 | 1.4907 | 4.1848 | 4.1848 | Si3 | 2.3375 | 3.8791 | 3.1618 | 3.1618 | 5.1695 | 1.4902 | 4.1848 | 4.1848 | 1.4907 | 1.4907 | H4 | 1.4940 | 3.1618 | 3.1618 | 2.4116 | 3.6327 | 3.6327 | 3.6388 | 4.3669 | 4.3669 | 3.6388 | H5 | 1.4940 | 3.1618 | 3.1618 | 2.4116 | 3.6327 | 3.6327 | 4.3669 | 3.6388 | 3.6388 | 4.3669 | H6 | 3.1899 | 1.4902 | 5.1695 | 3.6327 | 3.6327 | 6.3168 | 2.4212 | 2.4212 | 5.5463 | 5.5463 | H7 | 3.1899 | 5.1695 | 1.4902 | 3.6327 | 3.6327 | 6.3168 | 5.5463 | 5.5463 | 2.4212 | 2.4212 | H8 | 3.1754 | 1.4907 | 4.1848 | 3.6388 | 4.3669 | 2.4212 | 5.5463 | 2.4171 | 4.6238 | 3.9417 | H9 | 3.1754 | 1.4907 | 4.1848 | 4.3669 | 3.6388 | 2.4212 | 5.5463 | 2.4171 | 3.9417 | 4.6238 | H10 | 3.1754 | 4.1848 | 1.4907 | 4.3669 | 3.6388 | 5.5463 | 2.4212 | 4.6238 | 3.9417 | 2.4171 | H11 | 3.1754 | 4.1848 | 1.4907 | 3.6388 | 4.3669 | 5.5463 | 2.4212 | 3.9417 | 4.6238 | 2.4171 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.950 | S1 | S2 | H8 | 110.119 | |
| S1 | S2 | H9 | 110.119 | S1 | S3 | H7 | 110.950 | |
| S1 | S3 | H10 | 110.119 | S1 | S3 | H11 | 110.119 | |
| S2 | S1 | S3 | 112.147 | S2 | S1 | H4 | 109.240 | |
| S2 | S1 | H5 | 109.240 | S3 | S1 | H4 | 109.240 | |
| S3 | S1 | H5 | 109.240 | H4 | S1 | H5 | 107.629 | |
| H6 | S2 | H8 | 108.630 | H6 | S2 | H9 | 108.630 | |
| H7 | S3 | H10 | 108.630 | H7 | S3 | H11 | 108.630 | |
| H8 | S2 | H9 | 108.327 | H10 | S3 | H11 | 108.327 |