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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -871.965722 |
| Energy at 298.15K | -871.973859 |
| HF Energy | -871.490652 |
| Nuclear repulsion energy | 192.701301 |
| 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 | 2240 | 2240 | ||||
| 2 | A1 | 2230 | 2230 | ||||
| 3 | A1 | 2211 | 2211 | ||||
| 4 | A1 | 961 | 961 | ||||
| 5 | A1 | 935 | 935 | ||||
| 6 | A1 | 897 | 897 | ||||
| 7 | A1 | 569 | 569 | ||||
| 8 | A1 | 393 | 393 | ||||
| 9 | A1 | 93 | 93 | ||||
| 10 | A2 | 2235 | 2235 | ||||
| 11 | A2 | 954 | 954 | ||||
| 12 | A2 | 710 | 710 | ||||
| 13 | A2 | 417 | 417 | ||||
| 14 | A2 | 87 | 87 | ||||
| 15 | B1 | 2240 | 2240 | ||||
| 16 | B1 | 2219 | 2219 | ||||
| 17 | B1 | 958 | 958 | ||||
| 18 | B1 | 599 | 599 | ||||
| 19 | B1 | 314 | 314 | ||||
| 20 | B1 | 104 | 104 | ||||
| 21 | B2 | 2238 | 2238 | ||||
| 22 | B2 | 2226 | 2226 | ||||
| 23 | B2 | 954 | 954 | ||||
| 24 | B2 | 885 | 885 | ||||
| 25 | B2 | 719 | 719 | ||||
| 26 | B2 | 468 | 468 | ||||
| 27 | B2 | 433 | 433 |
| A | B | C |
|---|---|---|
| 0.30175 | 0.06695 | 0.05811 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.914 |
| Si2 | 0.000 | 1.927 | -0.428 |
| Si3 | 0.000 | -1.927 | -0.428 |
| H4 | 1.203 | 0.000 | 1.786 |
| H5 | -1.203 | 0.000 | 1.786 |
| H6 | 0.000 | 3.159 | 0.398 |
| H7 | 0.000 | -3.159 | 0.398 |
| H8 | 1.204 | 1.933 | -1.294 |
| H9 | -1.204 | 1.933 | -1.294 |
| H10 | -1.204 | -1.933 | -1.294 |
| H11 | 1.204 | -1.933 | -1.294 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3484 | 2.3484 | 1.4858 | 1.4858 | 3.2004 | 3.2004 | 3.1719 | 3.1719 | 3.1719 | 3.1719 | Si2 | 2.3484 | 3.8546 | 3.1722 | 3.1722 | 1.4825 | 5.1525 | 1.4830 | 1.4830 | 4.1355 | 4.1355 | Si3 | 2.3484 | 3.8546 | 3.1722 | 3.1722 | 5.1525 | 1.4825 | 4.1355 | 4.1355 | 1.4830 | 1.4830 | H4 | 1.4858 | 3.1722 | 3.1722 | 2.4059 | 3.6538 | 3.6538 | 3.6362 | 4.3607 | 4.3607 | 3.6362 | H5 | 1.4858 | 3.1722 | 3.1722 | 2.4059 | 3.6538 | 3.6538 | 4.3607 | 3.6362 | 3.6362 | 4.3607 | H6 | 3.2004 | 1.4825 | 5.1525 | 3.6538 | 3.6538 | 6.3171 | 2.4110 | 2.4110 | 5.4988 | 5.4988 | H7 | 3.2004 | 5.1525 | 1.4825 | 3.6538 | 3.6538 | 6.3171 | 5.4988 | 5.4988 | 2.4110 | 2.4110 | H8 | 3.1719 | 1.4830 | 4.1355 | 3.6362 | 4.3607 | 2.4110 | 5.4988 | 2.4080 | 4.5548 | 3.8662 | H9 | 3.1719 | 1.4830 | 4.1355 | 4.3607 | 3.6362 | 2.4110 | 5.4988 | 2.4080 | 3.8662 | 4.5548 | H10 | 3.1719 | 4.1355 | 1.4830 | 4.3607 | 3.6362 | 5.4988 | 2.4110 | 4.5548 | 3.8662 | 2.4080 | H11 | 3.1719 | 4.1355 | 1.4830 | 3.6362 | 4.3607 | 5.4988 | 2.4110 | 3.8662 | 4.5548 | 2.4080 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.302 | S1 | S2 | H8 | 109.684 | |
| S1 | S2 | H9 | 109.684 | S1 | S3 | H7 | 111.302 | |
| S1 | S3 | H10 | 109.684 | S1 | S3 | H11 | 109.684 | |
| S2 | S1 | S3 | 110.305 | S2 | S1 | H4 | 109.594 | |
| S2 | S1 | H5 | 109.594 | S3 | S1 | H4 | 109.594 | |
| S3 | S1 | H5 | 109.594 | H4 | S1 | H5 | 108.126 | |
| H6 | S2 | H8 | 108.783 | H6 | S2 | H9 | 108.783 | |
| H7 | S3 | H10 | 108.783 | H7 | S3 | H11 | 108.783 | |
| H8 | S2 | H9 | 108.552 | H10 | S3 | H11 | 108.552 |