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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 | -862.779533 |
| Energy at 298.15K | |
| HF Energy | -862.737332 |
| Nuclear repulsion energy | 199.114294 |
| 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 | 2746 | 2746 | 33.83 | |||
| 2 | A1 | 2694 | 2694 | 20.15 | |||
| 3 | A1 | 2693 | 2693 | 1.25 | |||
| 4 | A1 | 1169 | 1169 | 119.20 | |||
| 5 | A1 | 1156 | 1156 | 0.11 | |||
| 6 | A1 | 1096 | 1096 | 220.66 | |||
| 7 | A1 | 692 | 692 | 17.89 | |||
| 8 | A1 | 497 | 497 | 3.43 | |||
| 9 | A1 | 138 | 138 | 2.61 | |||
| 10 | A2 | 2746 | 2746 | 0.00 | |||
| 11 | A2 | 1160 | 1160 | 0.00 | |||
| 12 | A2 | 882 | 882 | 0.00 | |||
| 13 | A2 | 573 | 573 | 0.00 | |||
| 14 | A2 | 74 | 74 | 0.00 | |||
| 15 | B1 | 2747 | 2747 | 57.35 | |||
| 16 | B1 | 2727 | 2727 | 12.89 | |||
| 17 | B1 | 1162 | 1162 | 107.23 | |||
| 18 | B1 | 720 | 720 | 19.27 | |||
| 19 | B1 | 429 | 429 | 37.17 | |||
| 20 | B1 | 84 | 84 | 0.03 | |||
| 21 | B2 | 2746 | 2746 | 13.13 | |||
| 22 | B2 | 2693 | 2693 | 19.23 | |||
| 23 | B2 | 1163 | 1163 | 35.02 | |||
| 24 | B2 | 1080 | 1080 | 343.65 | |||
| 25 | B2 | 906 | 906 | 400.97 | |||
| 26 | B2 | 614 | 614 | 6.95 | |||
| 27 | B2 | 586 | 586 | 28.47 |
| A | B | C |
|---|---|---|
| 0.34713 | 0.06938 | 0.06123 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.833 |
| Si2 | 0.000 | 1.893 | -0.393 |
| Si3 | 0.000 | -1.893 | -0.393 |
| H4 | 1.152 | 0.000 | 1.699 |
| H5 | -1.152 | 0.000 | 1.699 |
| H6 | 0.000 | 3.060 | 0.450 |
| H7 | 0.000 | -3.060 | 0.450 |
| H8 | 1.161 | 1.965 | -1.241 |
| H9 | -1.161 | 1.965 | -1.241 |
| H10 | -1.161 | -1.965 | -1.241 |
| H11 | 1.161 | -1.965 | -1.241 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.2544 | 2.2544 | 1.4420 | 1.4420 | 3.0840 | 3.0840 | 3.0841 | 3.0841 | 3.0841 | 3.0841 | Si2 | 2.2544 | 3.7851 | 3.0472 | 3.0472 | 1.4401 | 5.0240 | 1.4403 | 1.4403 | 4.1173 | 4.1173 | Si3 | 2.2544 | 3.7851 | 3.0472 | 3.0472 | 5.0240 | 1.4401 | 4.1173 | 4.1173 | 1.4403 | 1.4403 | H4 | 1.4420 | 3.0472 | 3.0472 | 2.3050 | 3.5004 | 3.5004 | 3.5368 | 4.2265 | 4.2265 | 3.5368 | H5 | 1.4420 | 3.0472 | 3.0472 | 2.3050 | 3.5004 | 3.5004 | 4.2265 | 3.5368 | 3.5368 | 4.2265 | H6 | 3.0840 | 1.4401 | 5.0240 | 3.5004 | 3.5004 | 6.1204 | 2.3258 | 2.3258 | 5.4283 | 5.4283 | H7 | 3.0840 | 5.0240 | 1.4401 | 3.5004 | 3.5004 | 6.1204 | 5.4283 | 5.4283 | 2.3258 | 2.3258 | H8 | 3.0841 | 1.4403 | 4.1173 | 3.5368 | 4.2265 | 2.3258 | 5.4283 | 2.3229 | 4.5657 | 3.9306 | H9 | 3.0841 | 1.4403 | 4.1173 | 4.2265 | 3.5368 | 2.3258 | 5.4283 | 2.3229 | 3.9306 | 4.5657 | H10 | 3.0841 | 4.1173 | 1.4403 | 4.2265 | 3.5368 | 5.4283 | 2.3258 | 4.5657 | 3.9306 | 2.3229 | H11 | 3.0841 | 4.1173 | 1.4403 | 3.5368 | 4.2265 | 5.4283 | 2.3258 | 3.9306 | 4.5657 | 2.3229 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.258 | S1 | S2 | H8 | 111.259 | |
| S1 | S2 | H9 | 111.259 | S1 | S3 | H7 | 111.258 | |
| S1 | S3 | H10 | 111.259 | S1 | S3 | H11 | 111.259 | |
| S2 | S1 | S3 | 114.170 | S2 | S1 | H4 | 109.063 | |
| S2 | S1 | H5 | 109.063 | S3 | S1 | H4 | 109.063 | |
| S3 | S1 | H5 | 109.063 | H4 | S1 | H5 | 106.109 | |
| H6 | S2 | H8 | 107.693 | H6 | S2 | H9 | 107.693 | |
| H7 | S3 | H10 | 107.693 | H7 | S3 | H11 | 107.693 | |
| H8 | S2 | H9 | 107.492 | H10 | S3 | H11 | 107.492 |