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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 | -872.993261 |
| Energy at 298.15K | -873.000936 |
| HF Energy | -872.799978 |
| Nuclear repulsion energy | 192.765194 |
| 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 | 2251 | 2251 | 131.32 | |||
| 2 | A1 | 2241 | 2241 | 24.46 | |||
| 3 | A1 | 2220 | 2220 | 69.31 | |||
| 4 | A1 | 967 | 967 | 71.36 | |||
| 5 | A1 | 945 | 945 | 0.82 | |||
| 6 | A1 | 903 | 903 | 193.62 | |||
| 7 | A1 | 571 | 571 | 6.35 | |||
| 8 | A1 | 389 | 389 | 0.59 | |||
| 9 | A1 | 94 | 94 | 1.42 | |||
| 10 | A2 | 2246 | 2246 | 0.00 | |||
| 11 | A2 | 959 | 959 | 0.00 | |||
| 12 | A2 | 717 | 717 | 0.00 | |||
| 13 | A2 | 423 | 423 | 0.00 | |||
| 14 | A2 | 89 | 89 | 0.00 | |||
| 15 | B1 | 2252 | 2252 | 242.91 | |||
| 16 | B1 | 2229 | 2229 | 23.63 | |||
| 17 | B1 | 964 | 964 | 75.67 | |||
| 18 | B1 | 601 | 601 | 9.78 | |||
| 19 | B1 | 318 | 318 | 20.42 | |||
| 20 | B1 | 112 | 112 | 0.07 | |||
| 21 | B2 | 2250 | 2250 | 92.04 | |||
| 22 | B2 | 2236 | 2236 | 85.37 | |||
| 23 | B2 | 960 | 960 | 36.46 | |||
| 24 | B2 | 891 | 891 | 318.42 | |||
| 25 | B2 | 726 | 726 | 295.88 | |||
| 26 | B2 | 466 | 466 | 8.23 | |||
| 27 | B2 | 438 | 438 | 16.94 |
| A | B | C |
|---|---|---|
| 0.30615 | 0.06657 | 0.05796 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.904 |
| Si2 | 0.000 | 1.933 | -0.424 |
| Si3 | 0.000 | -1.933 | -0.424 |
| H4 | 1.199 | 0.000 | 1.779 |
| H5 | -1.199 | 0.000 | 1.779 |
| H6 | 0.000 | 3.158 | 0.409 |
| H7 | 0.000 | -3.158 | 0.409 |
| H8 | 1.202 | 1.950 | -1.291 |
| H9 | -1.202 | 1.950 | -1.291 |
| H10 | -1.202 | -1.950 | -1.291 |
| H11 | 1.202 | -1.950 | -1.291 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3452 | 2.3452 | 1.4844 | 1.4844 | 3.1963 | 3.1963 | 3.1719 | 3.1719 | 3.1719 | 3.1719 | Si2 | 2.3452 | 3.8660 | 3.1668 | 3.1668 | 1.4811 | 5.1584 | 1.4817 | 1.4817 | 4.1558 | 4.1558 | Si3 | 2.3452 | 3.8660 | 3.1668 | 3.1668 | 5.1584 | 1.4811 | 4.1558 | 4.1558 | 1.4817 | 1.4817 | H4 | 1.4844 | 3.1668 | 3.1668 | 2.3975 | 3.6451 | 3.6451 | 3.6367 | 4.3575 | 4.3575 | 3.6367 | H5 | 1.4844 | 3.1668 | 3.1668 | 2.3975 | 3.6451 | 3.6451 | 4.3575 | 3.6367 | 3.6367 | 4.3575 | H6 | 3.1963 | 1.4811 | 5.1584 | 3.6451 | 3.6451 | 6.3155 | 2.4066 | 2.4066 | 5.5152 | 5.5152 | H7 | 3.1963 | 5.1584 | 1.4811 | 3.6451 | 3.6451 | 6.3155 | 5.5152 | 5.5152 | 2.4066 | 2.4066 | H8 | 3.1719 | 1.4817 | 4.1558 | 3.6367 | 4.3575 | 2.4066 | 5.5152 | 2.4034 | 4.5805 | 3.8994 | H9 | 3.1719 | 1.4817 | 4.1558 | 4.3575 | 3.6367 | 2.4066 | 5.5152 | 2.4034 | 3.8994 | 4.5805 | H10 | 3.1719 | 4.1558 | 1.4817 | 4.3575 | 3.6367 | 5.5152 | 2.4066 | 4.5805 | 3.8994 | 2.4034 | H11 | 3.1719 | 4.1558 | 1.4817 | 3.6367 | 4.3575 | 5.5152 | 2.4066 | 3.8994 | 4.5805 | 2.4034 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.294 | S1 | S2 | H8 | 109.903 | |
| S1 | S2 | H9 | 109.903 | S1 | S3 | H7 | 111.294 | |
| S1 | S3 | H10 | 109.903 | S1 | S3 | H11 | 109.903 | |
| S2 | S1 | S3 | 111.025 | S2 | S1 | H4 | 109.508 | |
| S2 | S1 | H5 | 109.508 | S3 | S1 | H4 | 109.508 | |
| S3 | S1 | H5 | 109.508 | H4 | S1 | H5 | 107.721 | |
| H6 | S2 | H8 | 108.639 | H6 | S2 | H9 | 108.639 | |
| H7 | S3 | H10 | 108.639 | H7 | S3 | H11 | 108.639 | |
| H8 | S2 | H9 | 108.397 | H10 | S3 | H11 | 108.397 |