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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 | -872.666751 |
| Energy at 298.15K | -872.674309 |
| HF Energy | -872.605290 |
| Nuclear repulsion energy | 189.836688 |
| 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 | 2190 | 2190 | 216.39 | |||
| 2 | A1 | 2171 | 2171 | 10.50 | |||
| 3 | A1 | 2154 | 2154 | 109.27 | |||
| 4 | A1 | 945 | 945 | 84.11 | |||
| 5 | A1 | 918 | 918 | 1.99 | |||
| 6 | A1 | 874 | 874 | 179.89 | |||
| 7 | A1 | 567 | 567 | 9.35 | |||
| 8 | A1 | 375 | 375 | 0.55 | |||
| 9 | A1 | 104 | 104 | 1.49 | |||
| 10 | A2 | 2186 | 2186 | 0.00 | |||
| 11 | A2 | 935 | 935 | 0.00 | |||
| 12 | A2 | 718 | 718 | 0.00 | |||
| 13 | A2 | 436 | 436 | 0.00 | |||
| 14 | A2 | 68 | 68 | 0.00 | |||
| 15 | B1 | 2193 | 2193 | 378.18 | |||
| 16 | B1 | 2170 | 2170 | 22.34 | |||
| 17 | B1 | 939 | 939 | 80.17 | |||
| 18 | B1 | 596 | 596 | 10.44 | |||
| 19 | B1 | 324 | 324 | 22.72 | |||
| 20 | B1 | 86 | 86 | 0.04 | |||
| 21 | B2 | 2188 | 2188 | 96.23 | |||
| 22 | B2 | 2164 | 2164 | 146.47 | |||
| 23 | B2 | 939 | 939 | 35.68 | |||
| 24 | B2 | 860 | 860 | 307.79 | |||
| 25 | B2 | 724 | 724 | 322.83 | |||
| 26 | B2 | 465 | 465 | 14.71 | |||
| 27 | B2 | 444 | 444 | 10.30 |
| A | B | C |
|---|---|---|
| 0.30663 | 0.06364 | 0.05582 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.895 |
| Si2 | 0.000 | 1.978 | -0.422 |
| Si3 | 0.000 | -1.978 | -0.422 |
| H4 | 1.213 | 0.000 | 1.787 |
| H5 | -1.213 | 0.000 | 1.787 |
| H6 | 0.000 | 3.201 | 0.450 |
| H7 | 0.000 | -3.201 | 0.450 |
| H8 | 1.218 | 2.018 | -1.301 |
| H9 | -1.218 | 2.018 | -1.301 |
| H10 | -1.218 | -2.018 | -1.301 |
| H11 | 1.218 | -2.018 | -1.301 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3761 | 2.3761 | 1.5055 | 1.5055 | 3.2320 | 3.2320 | 3.2216 | 3.2216 | 3.2216 | 3.2216 | Si2 | 2.3761 | 3.9557 | 3.2032 | 3.2032 | 1.5023 | 5.2520 | 1.5029 | 1.5029 | 4.2685 | 4.2685 | Si3 | 2.3761 | 3.9557 | 3.2032 | 3.2032 | 5.2520 | 1.5023 | 4.2685 | 4.2685 | 1.5029 | 1.5029 | H4 | 1.5055 | 3.2032 | 3.2032 | 2.4264 | 3.6749 | 3.6749 | 3.6887 | 4.4177 | 4.4177 | 3.6887 | H5 | 1.5055 | 3.2032 | 3.2032 | 2.4264 | 3.6749 | 3.6749 | 4.4177 | 3.6887 | 3.6887 | 4.4177 | H6 | 3.2320 | 1.5023 | 5.2520 | 3.6749 | 3.6749 | 6.4024 | 2.4398 | 2.4398 | 5.6380 | 5.6380 | H7 | 3.2320 | 5.2520 | 1.5023 | 3.6749 | 3.6749 | 6.4024 | 5.6380 | 5.6380 | 2.4398 | 2.4398 | H8 | 3.2216 | 1.5029 | 4.2685 | 3.6887 | 4.4177 | 2.4398 | 5.6380 | 2.4356 | 4.7132 | 4.0351 | H9 | 3.2216 | 1.5029 | 4.2685 | 4.4177 | 3.6887 | 2.4398 | 5.6380 | 2.4356 | 4.0351 | 4.7132 | H10 | 3.2216 | 4.2685 | 1.5029 | 4.4177 | 3.6887 | 5.6380 | 2.4398 | 4.7132 | 4.0351 | 2.4356 | H11 | 3.2216 | 4.2685 | 1.5029 | 3.6887 | 4.4177 | 5.6380 | 2.4398 | 4.0351 | 4.7132 | 2.4356 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.864 | S1 | S2 | H8 | 110.267 | |
| S1 | S2 | H9 | 110.267 | S1 | S3 | H7 | 110.864 | |
| S1 | S3 | H10 | 110.267 | S1 | S3 | H11 | 110.267 | |
| S2 | S1 | S3 | 112.690 | S2 | S1 | H4 | 109.156 | |
| S2 | S1 | H5 | 109.156 | S3 | S1 | H4 | 109.156 | |
| S3 | S1 | H5 | 109.156 | H4 | S1 | H5 | 107.385 | |
| H6 | S2 | H8 | 108.558 | H6 | S2 | H9 | 108.558 | |
| H7 | S3 | H10 | 108.558 | H7 | S3 | H11 | 108.558 | |
| H8 | S2 | H9 | 108.255 | H10 | S3 | H11 | 108.255 |