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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 | -871.943092 |
| Energy at 298.15K | -871.950768 |
| HF Energy | -871.473928 |
| Nuclear repulsion energy | 192.795825 |
| 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 | 2254 | 2254 | ||||
| 2 | A1 | 2244 | 2244 | ||||
| 3 | A1 | 2225 | 2225 | ||||
| 4 | A1 | 968 | 968 | ||||
| 5 | A1 | 943 | 943 | ||||
| 6 | A1 | 904 | 904 | ||||
| 7 | A1 | 573 | 573 | ||||
| 8 | A1 | 394 | 394 | ||||
| 9 | A1 | 94 | 94 | ||||
| 10 | A2 | 2249 | 2249 | ||||
| 11 | A2 | 960 | 960 | ||||
| 12 | A2 | 716 | 716 | ||||
| 13 | A2 | 422 | 422 | ||||
| 14 | A2 | 87 | 87 | ||||
| 15 | B1 | 2254 | 2254 | ||||
| 16 | B1 | 2233 | 2233 | ||||
| 17 | B1 | 964 | 964 | ||||
| 18 | B1 | 604 | 604 | ||||
| 19 | B1 | 318 | 318 | ||||
| 20 | B1 | 103 | 103 | ||||
| 21 | B2 | 2253 | 2253 | ||||
| 22 | B2 | 2240 | 2240 | ||||
| 23 | B2 | 961 | 961 | ||||
| 24 | B2 | 892 | 892 | ||||
| 25 | B2 | 726 | 726 | ||||
| 26 | B2 | 470 | 470 | ||||
| 27 | B2 | 438 | 438 |
| A | B | C |
|---|---|---|
| 0.30314 | 0.06691 | 0.05811 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.911 |
| Si2 | 0.000 | 1.928 | -0.427 |
| Si3 | 0.000 | -1.928 | -0.427 |
| H4 | 1.201 | 0.000 | 1.783 |
| H5 | -1.201 | 0.000 | 1.783 |
| H6 | 0.000 | 3.156 | 0.402 |
| H7 | 0.000 | -3.156 | 0.402 |
| H8 | 1.203 | 1.938 | -1.293 |
| H9 | -1.203 | 1.938 | -1.293 |
| H10 | -1.203 | -1.938 | -1.293 |
| H11 | 1.203 | -1.938 | -1.293 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3467 | 2.3467 | 1.4847 | 1.4847 | 3.1970 | 3.1970 | 3.1714 | 3.1714 | 3.1714 | 3.1714 | Si2 | 2.3467 | 3.8561 | 3.1694 | 3.1694 | 1.4814 | 5.1513 | 1.4820 | 1.4820 | 4.1402 | 4.1402 | Si3 | 2.3467 | 3.8561 | 3.1694 | 3.1694 | 5.1513 | 1.4814 | 4.1402 | 4.1402 | 1.4820 | 1.4820 | H4 | 1.4847 | 3.1694 | 3.1694 | 2.4027 | 3.6488 | 3.6488 | 3.6355 | 4.3585 | 4.3585 | 3.6355 | H5 | 1.4847 | 3.1694 | 3.1694 | 2.4027 | 3.6488 | 3.6488 | 4.3585 | 3.6355 | 3.6355 | 4.3585 | H6 | 3.1970 | 1.4814 | 5.1513 | 3.6488 | 3.6488 | 6.3124 | 2.4087 | 2.4087 | 5.5015 | 5.5015 | H7 | 3.1970 | 5.1513 | 1.4814 | 3.6488 | 3.6488 | 6.3124 | 5.5015 | 5.5015 | 2.4087 | 2.4087 | H8 | 3.1714 | 1.4820 | 4.1402 | 3.6355 | 4.3585 | 2.4087 | 5.5015 | 2.4053 | 4.5614 | 3.8756 | H9 | 3.1714 | 1.4820 | 4.1402 | 4.3585 | 3.6355 | 2.4087 | 5.5015 | 2.4053 | 3.8756 | 4.5614 | H10 | 3.1714 | 4.1402 | 1.4820 | 4.3585 | 3.6355 | 5.5015 | 2.4087 | 4.5614 | 3.8756 | 2.4053 | H11 | 3.1714 | 4.1402 | 1.4820 | 3.6355 | 4.3585 | 5.5015 | 2.4087 | 3.8756 | 4.5614 | 2.4053 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.247 | S1 | S2 | H8 | 109.784 | |
| S1 | S2 | H9 | 109.784 | S1 | S3 | H7 | 111.247 | |
| S1 | S3 | H10 | 109.784 | S1 | S3 | H11 | 109.784 | |
| S2 | S1 | S3 | 110.495 | S2 | S1 | H4 | 109.569 | |
| S2 | S1 | H5 | 109.569 | S3 | S1 | H4 | 109.569 | |
| S3 | S1 | H5 | 109.569 | H4 | S1 | H5 | 108.028 | |
| H6 | S2 | H8 | 108.741 | H6 | S2 | H9 | 108.741 | |
| H7 | S3 | H10 | 108.741 | H7 | S3 | H11 | 108.741 | |
| H8 | S2 | H9 | 108.486 | H10 | S3 | H11 | 108.486 |