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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 | -871.754627 |
| Energy at 298.15K | -871.762399 |
| HF Energy | -871.439050 |
| Nuclear repulsion energy | 191.675635 |
| 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 | 2273 | 2173 | 130.20 | |||
| 2 | A1 | 2261 | 2162 | 16.78 | |||
| 3 | A1 | 2245 | 2146 | 68.74 | |||
| 4 | A1 | 977 | 934 | 80.94 | |||
| 5 | A1 | 951 | 909 | 0.70 | |||
| 6 | A1 | 912 | 872 | 203.57 | |||
| 7 | A1 | 577 | 552 | 6.51 | |||
| 8 | A1 | 393 | 376 | 0.49 | |||
| 9 | A1 | 97 | 93 | 1.45 | |||
| 10 | A2 | 2270 | 2170 | 0.00 | |||
| 11 | A2 | 969 | 926 | 0.00 | |||
| 12 | A2 | 723 | 692 | 0.00 | |||
| 13 | A2 | 426 | 407 | 0.00 | |||
| 14 | A2 | 88 | 84 | 0.00 | |||
| 15 | B1 | 2275 | 2174 | 228.84 | |||
| 16 | B1 | 2255 | 2156 | 19.76 | |||
| 17 | B1 | 973 | 930 | 82.87 | |||
| 18 | B1 | 608 | 581 | 9.97 | |||
| 19 | B1 | 317 | 303 | 20.97 | |||
| 20 | B1 | 104 | 99 | 0.04 | |||
| 21 | B2 | 2272 | 2172 | 73.95 | |||
| 22 | B2 | 2257 | 2158 | 98.64 | |||
| 23 | B2 | 970 | 927 | 40.66 | |||
| 24 | B2 | 898 | 858 | 341.28 | |||
| 25 | B2 | 730 | 698 | 280.10 | |||
| 26 | B2 | 472 | 451 | 7.97 | |||
| 27 | B2 | 442 | 423 | 18.99 |
| A | B | C |
|---|---|---|
| 0.30084 | 0.06598 | 0.05736 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.914 |
| Si2 | 0.000 | 1.942 | -0.429 |
| Si3 | 0.000 | -1.942 | -0.429 |
| H4 | 1.208 | 0.000 | 1.789 |
| H5 | -1.208 | 0.000 | 1.789 |
| H6 | 0.000 | 3.173 | 0.409 |
| H7 | 0.000 | -3.173 | 0.409 |
| H8 | 1.209 | 1.951 | -1.297 |
| H9 | -1.209 | 1.951 | -1.297 |
| H10 | -1.209 | -1.951 | -1.297 |
| H11 | 1.209 | -1.951 | -1.297 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3607 | 2.3607 | 1.4918 | 1.4918 | 3.2128 | 3.2128 | 3.1875 | 3.1875 | 3.1875 | 3.1875 | Si2 | 2.3607 | 3.8840 | 3.1857 | 3.1857 | 1.4889 | 5.1831 | 1.4892 | 1.4892 | 4.1686 | 4.1686 | Si3 | 2.3607 | 3.8840 | 3.1857 | 3.1857 | 5.1831 | 1.4889 | 4.1686 | 4.1686 | 1.4892 | 1.4892 | H4 | 1.4918 | 3.1857 | 3.1857 | 2.4158 | 3.6649 | 3.6649 | 3.6518 | 4.3794 | 4.3794 | 3.6518 | H5 | 1.4918 | 3.1857 | 3.1857 | 2.4158 | 3.6649 | 3.6649 | 4.3794 | 3.6518 | 3.6518 | 4.3794 | H6 | 3.2128 | 1.4889 | 5.1831 | 3.6649 | 3.6649 | 6.3459 | 2.4221 | 2.4221 | 5.5349 | 5.5349 | H7 | 3.2128 | 5.1831 | 1.4889 | 3.6649 | 3.6649 | 6.3459 | 5.5349 | 5.5349 | 2.4221 | 2.4221 | H8 | 3.1875 | 1.4892 | 4.1686 | 3.6518 | 4.3794 | 2.4221 | 5.5349 | 2.4188 | 4.5917 | 3.9030 | H9 | 3.1875 | 1.4892 | 4.1686 | 4.3794 | 3.6518 | 2.4221 | 5.5349 | 2.4188 | 3.9030 | 4.5917 | H10 | 3.1875 | 4.1686 | 1.4892 | 4.3794 | 3.6518 | 5.5349 | 2.4221 | 4.5917 | 3.9030 | 2.4188 | H11 | 3.1875 | 4.1686 | 1.4892 | 3.6518 | 4.3794 | 5.5349 | 2.4221 | 3.9030 | 4.5917 | 2.4188 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.118 | S1 | S2 | H8 | 109.693 | |
| S1 | S2 | H9 | 109.693 | S1 | S3 | H7 | 111.118 | |
| S1 | S3 | H10 | 109.693 | S1 | S3 | H11 | 109.693 | |
| S2 | S1 | S3 | 110.702 | S2 | S1 | H4 | 109.493 | |
| S2 | S1 | H5 | 109.493 | S3 | S1 | H4 | 109.493 | |
| S3 | S1 | H5 | 109.493 | H4 | S1 | H5 | 108.125 | |
| H6 | S2 | H8 | 108.844 | H6 | S2 | H9 | 108.844 | |
| H7 | S3 | H10 | 108.844 | H7 | S3 | H11 | 108.844 | |
| H8 | S2 | H9 | 108.602 | H10 | S3 | H11 | 108.602 |