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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 | -871.694647 |
| Energy at 298.15K | -871.702478 |
| HF Energy | -871.400686 |
| Nuclear repulsion energy | 192.944500 |
| 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 | 2329 | 2190 | 179.74 | |||
| 2 | A1 | 2318 | 2180 | 27.58 | |||
| 3 | A1 | 2294 | 2158 | 98.38 | |||
| 4 | A1 | 1000 | 941 | 88.56 | |||
| 5 | A1 | 975 | 917 | 15.92 | |||
| 6 | A1 | 941 | 885 | 227.54 | |||
| 7 | A1 | 594 | 559 | 10.22 | |||
| 8 | A1 | 406 | 382 | 0.94 | |||
| 9 | A1 | 102 | 96 | 2.08 | |||
| 10 | A2 | 2324 | 2186 | 0.00 | |||
| 11 | A2 | 990 | 931 | 0.00 | |||
| 12 | A2 | 737 | 694 | 0.00 | |||
| 13 | A2 | 432 | 407 | 0.00 | |||
| 14 | A2 | 84 | 79 | 0.00 | |||
| 15 | B1 | 2329 | 2191 | 315.02 | |||
| 16 | B1 | 2304 | 2167 | 45.38 | |||
| 17 | B1 | 994 | 935 | 102.29 | |||
| 18 | B1 | 627 | 590 | 12.48 | |||
| 19 | B1 | 325 | 306 | 31.63 | |||
| 20 | B1 | 104 | 98 | 0.08 | |||
| 21 | B2 | 2327 | 2189 | 105.63 | |||
| 22 | B2 | 2312 | 2175 | 119.37 | |||
| 23 | B2 | 990 | 932 | 41.37 | |||
| 24 | B2 | 931 | 876 | 384.04 | |||
| 25 | B2 | 762 | 717 | 347.55 | |||
| 26 | B2 | 489 | 460 | 6.27 | |||
| 27 | B2 | 457 | 430 | 28.77 |
| A | B | C |
|---|---|---|
| 0.31344 | 0.06598 | 0.05775 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.889 |
| Si2 | 0.000 | 1.943 | -0.418 |
| Si3 | 0.000 | -1.943 | -0.418 |
| H4 | 1.197 | 0.000 | 1.759 |
| H5 | -1.197 | 0.000 | 1.759 |
| H6 | 0.000 | 3.149 | 0.432 |
| H7 | 0.000 | -3.149 | 0.432 |
| H8 | 1.199 | 1.968 | -1.280 |
| H9 | -1.199 | 1.968 | -1.280 |
| H10 | -1.199 | -1.968 | -1.280 |
| H11 | 1.199 | -1.968 | -1.280 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3415 | 2.3415 | 1.4799 | 1.4799 | 3.1825 | 3.1825 | 3.1642 | 3.1642 | 3.1642 | 3.1642 | Si2 | 2.3415 | 3.8856 | 3.1541 | 3.1541 | 1.4761 | 5.1628 | 1.4767 | 1.4767 | 4.1799 | 4.1799 | Si3 | 2.3415 | 3.8856 | 3.1541 | 3.1541 | 5.1628 | 1.4761 | 4.1799 | 4.1799 | 1.4767 | 1.4767 | H4 | 1.4799 | 3.1541 | 3.1541 | 2.3938 | 3.6213 | 3.6213 | 3.6203 | 4.3414 | 4.3414 | 3.6203 | H5 | 1.4799 | 3.1541 | 3.1541 | 2.3938 | 3.6213 | 3.6213 | 4.3414 | 3.6203 | 3.6203 | 4.3414 | H6 | 3.1825 | 1.4761 | 5.1628 | 3.6213 | 3.6213 | 6.2990 | 2.4009 | 2.4009 | 5.5275 | 5.5275 | H7 | 3.1825 | 5.1628 | 1.4761 | 3.6213 | 3.6213 | 6.2990 | 5.5275 | 5.5275 | 2.4009 | 2.4009 | H8 | 3.1642 | 1.4767 | 4.1799 | 3.6203 | 4.3414 | 2.4009 | 5.5275 | 2.3982 | 4.6085 | 3.9354 | H9 | 3.1642 | 1.4767 | 4.1799 | 4.3414 | 3.6203 | 2.4009 | 5.5275 | 2.3982 | 3.9354 | 4.6085 | H10 | 3.1642 | 4.1799 | 1.4767 | 4.3414 | 3.6203 | 5.5275 | 2.4009 | 4.6085 | 3.9354 | 2.3982 | H11 | 3.1642 | 4.1799 | 1.4767 | 3.6203 | 4.3414 | 5.5275 | 2.4009 | 3.9354 | 4.6085 | 2.3982 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.903 | S1 | S2 | H8 | 109.855 | |
| S1 | S2 | H9 | 109.855 | S1 | S3 | H7 | 110.903 | |
| S1 | S3 | H10 | 109.855 | S1 | S3 | H11 | 109.855 | |
| S2 | S1 | S3 | 112.137 | S2 | S1 | H4 | 109.165 | |
| S2 | S1 | H5 | 109.165 | S3 | S1 | H4 | 109.165 | |
| S3 | S1 | H5 | 109.165 | H4 | S1 | H5 | 107.951 | |
| H6 | S2 | H8 | 108.797 | H6 | S2 | H9 | 108.797 | |
| H7 | S3 | H10 | 108.797 | H7 | S3 | H11 | 108.797 | |
| H8 | S2 | H9 | 108.587 | H10 | S3 | H11 | 108.587 |