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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 | -872.865105 |
| Energy at 298.15K | |
| HF Energy | -872.728095 |
| Nuclear repulsion energy | 192.621619 |
| 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 | 2262 | 2262 | 140.83 | |||
| 2 | A1 | 2254 | 2254 | 7.75 | |||
| 3 | A1 | 2234 | 2234 | 63.60 | |||
| 4 | A1 | 973 | 973 | 68.31 | |||
| 5 | A1 | 949 | 949 | 1.72 | |||
| 6 | A1 | 911 | 911 | 182.30 | |||
| 7 | A1 | 576 | 576 | 5.22 | |||
| 8 | A1 | 389 | 389 | 0.46 | |||
| 9 | A1 | 98 | 98 | 1.23 | |||
| 10 | A2 | 2260 | 2260 | 0.00 | |||
| 11 | A2 | 964 | 964 | 0.00 | |||
| 12 | A2 | 720 | 720 | 0.00 | |||
| 13 | A2 | 424 | 424 | 0.00 | |||
| 14 | A2 | 81 | 81 | 0.00 | |||
| 15 | B1 | 2265 | 2265 | 220.99 | |||
| 16 | B1 | 2242 | 2242 | 25.00 | |||
| 17 | B1 | 968 | 968 | 72.04 | |||
| 18 | B1 | 606 | 606 | 8.68 | |||
| 19 | B1 | 319 | 319 | 16.62 | |||
| 20 | B1 | 100 | 100 | 0.04 | |||
| 21 | B2 | 2261 | 2261 | 58.77 | |||
| 22 | B2 | 2250 | 2250 | 105.99 | |||
| 23 | B2 | 965 | 965 | 34.15 | |||
| 24 | B2 | 897 | 897 | 315.91 | |||
| 25 | B2 | 733 | 733 | 282.20 | |||
| 26 | B2 | 468 | 468 | 6.50 | |||
| 27 | B2 | 441 | 441 | 14.93 |
| A | B | C |
|---|---|---|
| 0.30794 | 0.06621 | 0.05775 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.900 |
| Si2 | 0.000 | 1.938 | -0.423 |
| Si3 | 0.000 | -1.938 | -0.423 |
| H4 | 1.198 | 0.000 | 1.775 |
| H5 | -1.198 | 0.000 | 1.775 |
| H6 | 0.000 | 3.157 | 0.419 |
| H7 | 0.000 | -3.157 | 0.419 |
| H8 | 1.201 | 1.964 | -1.288 |
| H9 | -1.201 | 1.964 | -1.288 |
| H10 | -1.201 | -1.964 | -1.288 |
| H11 | 1.201 | -1.964 | -1.288 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3466 | 2.3466 | 1.4834 | 1.4834 | 3.1930 | 3.1930 | 3.1758 | 3.1758 | 3.1758 | 3.1758 | Si2 | 2.3466 | 3.8770 | 3.1656 | 3.1656 | 1.4806 | 5.1641 | 1.4806 | 1.4806 | 4.1735 | 4.1735 | Si3 | 2.3466 | 3.8770 | 3.1656 | 3.1656 | 5.1641 | 1.4806 | 4.1735 | 4.1735 | 1.4806 | 1.4806 | H4 | 1.4834 | 3.1656 | 3.1656 | 2.3958 | 3.6382 | 3.6382 | 3.6383 | 4.3580 | 4.3580 | 3.6383 | H5 | 1.4834 | 3.1656 | 3.1656 | 2.3958 | 3.6382 | 3.6382 | 4.3580 | 3.6383 | 3.6383 | 4.3580 | H6 | 3.1930 | 1.4806 | 5.1641 | 3.6382 | 3.6382 | 6.3131 | 2.4042 | 2.4042 | 5.5293 | 5.5293 | H7 | 3.1930 | 5.1641 | 1.4806 | 3.6382 | 3.6382 | 6.3131 | 5.5293 | 5.5293 | 2.4042 | 2.4042 | H8 | 3.1758 | 1.4806 | 4.1735 | 3.6383 | 4.3580 | 2.4042 | 5.5293 | 2.4019 | 4.6035 | 3.9272 | H9 | 3.1758 | 1.4806 | 4.1735 | 4.3580 | 3.6383 | 2.4042 | 5.5293 | 2.4019 | 3.9272 | 4.6035 | H10 | 3.1758 | 4.1735 | 1.4806 | 4.3580 | 3.6383 | 5.5293 | 2.4042 | 4.6035 | 3.9272 | 2.4019 | H11 | 3.1758 | 4.1735 | 1.4806 | 3.6383 | 4.3580 | 5.5293 | 2.4042 | 3.9272 | 4.6035 | 2.4019 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.052 | S1 | S2 | H8 | 110.090 | |
| S1 | S2 | H9 | 110.090 | S1 | S3 | H7 | 111.052 | |
| S1 | S3 | H10 | 110.090 | S1 | S3 | H11 | 110.090 | |
| S2 | S1 | S3 | 111.392 | S2 | S1 | H4 | 109.414 | |
| S2 | S1 | H5 | 109.414 | S3 | S1 | H4 | 109.414 | |
| S3 | S1 | H5 | 109.414 | H4 | S1 | H5 | 107.715 | |
| H6 | S2 | H8 | 108.564 | H6 | S2 | H9 | 108.564 | |
| H7 | S3 | H10 | 108.564 | H7 | S3 | H11 | 108.564 | |
| H8 | S2 | H9 | 108.415 | H10 | S3 | H11 | 108.415 |