| |
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 | -871.947602 |
| Energy at 298.15K | -871.955271 |
| HF Energy | -871.473914 |
| Nuclear repulsion energy | 192.712637 |
| 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 | 2243 | 2243 | ||||
| 2 | A1 | 2234 | 2234 | ||||
| 3 | A1 | 2215 | 2215 | ||||
| 4 | A1 | 966 | 966 | ||||
| 5 | A1 | 939 | 939 | ||||
| 6 | A1 | 901 | 901 | ||||
| 7 | A1 | 572 | 572 | ||||
| 8 | A1 | 393 | 393 | ||||
| 9 | A1 | 93 | 93 | ||||
| 10 | A2 | 2238 | 2238 | ||||
| 11 | A2 | 956 | 956 | ||||
| 12 | A2 | 713 | 713 | ||||
| 13 | A2 | 422 | 422 | ||||
| 14 | A2 | 90 | 90 | ||||
| 15 | B1 | 2242 | 2242 | ||||
| 16 | B1 | 2222 | 2222 | ||||
| 17 | B1 | 960 | 960 | ||||
| 18 | B1 | 602 | 602 | ||||
| 19 | B1 | 317 | 317 | ||||
| 20 | B1 | 102 | 102 | ||||
| 21 | B2 | 2242 | 2242 | ||||
| 22 | B2 | 2230 | 2230 | ||||
| 23 | B2 | 957 | 957 | ||||
| 24 | B2 | 890 | 890 | ||||
| 25 | B2 | 726 | 726 | ||||
| 26 | B2 | 469 | 469 | ||||
| 27 | B2 | 437 | 437 |
| A | B | C |
|---|---|---|
| 0.30332 | 0.06682 | 0.05806 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.910 |
| Si2 | 0.000 | 1.929 | -0.426 |
| Si3 | 0.000 | -1.929 | -0.426 |
| H4 | 1.202 | 0.000 | 1.783 |
| H5 | -1.202 | 0.000 | 1.783 |
| H6 | 0.000 | 3.158 | 0.403 |
| H7 | 0.000 | -3.158 | 0.403 |
| H8 | 1.203 | 1.940 | -1.293 |
| H9 | -1.203 | 1.940 | -1.293 |
| H10 | -1.203 | -1.940 | -1.293 |
| H11 | 1.203 | -1.940 | -1.293 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3470 | 2.3470 | 1.4858 | 1.4858 | 3.1981 | 3.1981 | 3.1731 | 3.1731 | 3.1731 | 3.1731 | Si2 | 2.3470 | 3.8586 | 3.1703 | 3.1703 | 1.4825 | 5.1543 | 1.4832 | 1.4832 | 4.1442 | 4.1442 | Si3 | 2.3470 | 3.8586 | 3.1703 | 3.1703 | 5.1543 | 1.4825 | 4.1442 | 4.1442 | 1.4832 | 1.4832 | H4 | 1.4858 | 3.1703 | 3.1703 | 2.4040 | 3.6498 | 3.6498 | 3.6376 | 4.3610 | 4.3610 | 3.6376 | H5 | 1.4858 | 3.1703 | 3.1703 | 2.4040 | 3.6498 | 3.6498 | 4.3610 | 3.6376 | 3.6376 | 4.3610 | H6 | 3.1981 | 1.4825 | 5.1543 | 3.6498 | 3.6498 | 6.3155 | 2.4103 | 2.4103 | 5.5062 | 5.5062 | H7 | 3.1981 | 5.1543 | 1.4825 | 3.6498 | 3.6498 | 6.3155 | 5.5062 | 5.5062 | 2.4103 | 2.4103 | H8 | 3.1731 | 1.4832 | 4.1442 | 3.6376 | 4.3610 | 2.4103 | 5.5062 | 2.4068 | 4.5665 | 3.8808 | H9 | 3.1731 | 1.4832 | 4.1442 | 4.3610 | 3.6376 | 2.4103 | 5.5062 | 2.4068 | 3.8808 | 4.5665 | H10 | 3.1731 | 4.1442 | 1.4832 | 4.3610 | 3.6376 | 5.5062 | 2.4103 | 4.5665 | 3.8808 | 2.4068 | H11 | 3.1731 | 4.1442 | 1.4832 | 3.6376 | 4.3610 | 5.5062 | 2.4103 | 3.8808 | 4.5665 | 2.4068 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.245 | S1 | S2 | H8 | 109.817 | |
| S1 | S2 | H9 | 109.817 | S1 | S3 | H7 | 111.245 | |
| S1 | S3 | H10 | 109.817 | S1 | S3 | H11 | 109.817 | |
| S2 | S1 | S3 | 110.573 | S2 | S1 | H4 | 109.557 | |
| S2 | S1 | H5 | 109.557 | S3 | S1 | H4 | 109.557 | |
| S3 | S1 | H5 | 109.557 | H4 | S1 | H5 | 107.995 | |
| H6 | S2 | H8 | 108.723 | H6 | S2 | H9 | 108.723 | |
| H7 | S3 | H10 | 108.723 | H7 | S3 | H11 | 108.723 | |
| H8 | S2 | H9 | 108.458 | H10 | S3 | H11 | 108.458 |