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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 | -871.716869 |
| Energy at 298.15K | -871.724556 |
| HF Energy | -871.385595 |
| Nuclear repulsion energy | 192.522367 |
| 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 | 2261 | 2147 | 169.67 | |||
| 2 | A1 | 2247 | 2134 | 20.44 | |||
| 3 | A1 | 2226 | 2114 | 95.53 | |||
| 4 | A1 | 961 | 913 | 69.56 | |||
| 5 | A1 | 939 | 892 | 15.52 | |||
| 6 | A1 | 908 | 862 | 185.76 | |||
| 7 | A1 | 583 | 553 | 8.22 | |||
| 8 | A1 | 404 | 384 | 0.87 | |||
| 9 | A1 | 102 | 97 | 1.61 | |||
| 10 | A2 | 2256 | 2143 | 0.00 | |||
| 11 | A2 | 950 | 903 | 0.00 | |||
| 12 | A2 | 726 | 690 | 0.00 | |||
| 13 | A2 | 430 | 409 | 0.00 | |||
| 14 | A2 | 78 | 74 | 0.00 | |||
| 15 | B1 | 2260 | 2147 | 296.71 | |||
| 16 | B1 | 2237 | 2125 | 39.38 | |||
| 17 | B1 | 954 | 906 | 81.84 | |||
| 18 | B1 | 615 | 584 | 10.06 | |||
| 19 | B1 | 321 | 305 | 22.76 | |||
| 20 | B1 | 99 | 94 | 0.05 | |||
| 21 | B2 | 2259 | 2145 | 91.84 | |||
| 22 | B2 | 2242 | 2129 | 117.23 | |||
| 23 | B2 | 952 | 904 | 32.70 | |||
| 24 | B2 | 900 | 855 | 306.79 | |||
| 25 | B2 | 749 | 711 | 319.67 | |||
| 26 | B2 | 487 | 463 | 3.65 | |||
| 27 | B2 | 451 | 428 | 23.88 |
| A | B | C |
|---|---|---|
| 0.31234 | 0.06599 | 0.05778 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.886 |
| Si2 | 0.000 | 1.941 | -0.417 |
| Si3 | 0.000 | -1.941 | -0.417 |
| H4 | 1.208 | 0.000 | 1.771 |
| H5 | -1.208 | 0.000 | 1.771 |
| H6 | 0.000 | 3.162 | 0.443 |
| H7 | 0.000 | -3.162 | 0.443 |
| H8 | 1.211 | 1.974 | -1.291 |
| H9 | -1.211 | 1.974 | -1.291 |
| H10 | -1.211 | -1.974 | -1.291 |
| H11 | 1.211 | -1.974 | -1.291 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3376 | 2.3376 | 1.4971 | 1.4971 | 3.1928 | 3.1928 | 3.1787 | 3.1787 | 3.1787 | 3.1787 | Si2 | 2.3376 | 3.8815 | 3.1640 | 3.1640 | 1.4932 | 5.1745 | 1.4938 | 1.4938 | 4.1900 | 4.1900 | Si3 | 2.3376 | 3.8815 | 3.1640 | 3.1640 | 5.1745 | 1.4932 | 4.1900 | 4.1900 | 1.4938 | 1.4938 | H4 | 1.4971 | 3.1640 | 3.1640 | 2.4154 | 3.6359 | 3.6359 | 3.6434 | 4.3729 | 4.3729 | 3.6434 | H5 | 1.4971 | 3.1640 | 3.1640 | 2.4154 | 3.6359 | 3.6359 | 4.3729 | 3.6434 | 3.6434 | 4.3729 | H6 | 3.1928 | 1.4932 | 5.1745 | 3.6359 | 3.6359 | 6.3237 | 2.4255 | 2.4255 | 5.5543 | 5.5543 | H7 | 3.1928 | 5.1745 | 1.4932 | 3.6359 | 3.6359 | 6.3237 | 5.5543 | 5.5543 | 2.4255 | 2.4255 | H8 | 3.1787 | 1.4938 | 4.1900 | 3.6434 | 4.3729 | 2.4255 | 5.5543 | 2.4211 | 4.6313 | 3.9481 | H9 | 3.1787 | 1.4938 | 4.1900 | 4.3729 | 3.6434 | 2.4255 | 5.5543 | 2.4211 | 3.9481 | 4.6313 | H10 | 3.1787 | 4.1900 | 1.4938 | 4.3729 | 3.6434 | 5.5543 | 2.4255 | 4.6313 | 3.9481 | 2.4211 | H11 | 3.1787 | 4.1900 | 1.4938 | 3.6434 | 4.3729 | 5.5543 | 2.4255 | 3.9481 | 4.6313 | 2.4211 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.984 | S1 | S2 | H8 | 110.174 | |
| S1 | S2 | H9 | 110.174 | S1 | S3 | H7 | 110.984 | |
| S1 | S3 | H10 | 110.174 | S1 | S3 | H11 | 110.174 | |
| S2 | S1 | S3 | 112.247 | S2 | S1 | H4 | 109.231 | |
| S2 | S1 | H5 | 109.231 | S3 | S1 | H4 | 109.231 | |
| S3 | S1 | H5 | 109.231 | H4 | S1 | H5 | 107.556 | |
| H6 | S2 | H8 | 108.588 | H6 | S2 | H9 | 108.588 | |
| H7 | S3 | H10 | 108.588 | H7 | S3 | H11 | 108.588 | |
| H8 | S2 | H9 | 108.263 | H10 | S3 | H11 | 108.263 |