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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 | -867.028796 |
| Energy at 298.15K | -867.036242 |
| HF Energy | -866.798132 |
| Nuclear repulsion energy | 188.930506 |
| 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 | 2142 | 2076 | 119.03 | |||
| 2 | A1 | 2131 | 2065 | 4.05 | |||
| 3 | A1 | 2118 | 2053 | 71.05 | |||
| 4 | A1 | 928 | 899 | 74.67 | |||
| 5 | A1 | 899 | 872 | 0.01 | |||
| 6 | A1 | 862 | 836 | 196.40 | |||
| 7 | A1 | 558 | 541 | 9.37 | |||
| 8 | A1 | 351 | 341 | 0.17 | |||
| 9 | A1 | 101 | 97 | 1.31 | |||
| 10 | A2 | 2138 | 2073 | 0.00 | |||
| 11 | A2 | 920 | 892 | 0.00 | |||
| 12 | A2 | 708 | 686 | 0.00 | |||
| 13 | A2 | 432 | 419 | 0.00 | |||
| 14 | A2 | 79 | 77 | 0.00 | |||
| 15 | B1 | 2144 | 2078 | 212.75 | |||
| 16 | B1 | 2132 | 2066 | 1.42 | |||
| 17 | B1 | 924 | 896 | 81.04 | |||
| 18 | B1 | 585 | 567 | 10.67 | |||
| 19 | B1 | 299 | 290 | 19.15 | |||
| 20 | B1 | 92 | 89 | 0.00 | |||
| 21 | B2 | 2141 | 2075 | 56.42 | |||
| 22 | B2 | 2125 | 2060 | 102.77 | |||
| 23 | B2 | 922 | 894 | 35.93 | |||
| 24 | B2 | 852 | 826 | 299.83 | |||
| 25 | B2 | 704 | 683 | 276.27 | |||
| 26 | B2 | 448 | 434 | 24.02 | |||
| 27 | B2 | 410 | 397 | 1.28 |
| A | B | C |
|---|---|---|
| 0.28587 | 0.06470 | 0.05595 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.944 |
| Si2 | 0.000 | 1.961 | -0.441 |
| Si3 | 0.000 | -1.961 | -0.441 |
| H4 | 1.231 | 0.000 | 1.821 |
| H5 | -1.231 | 0.000 | 1.821 |
| H6 | 0.000 | 3.221 | 0.391 |
| H7 | 0.000 | -3.221 | 0.391 |
| H8 | 1.226 | 1.946 | -1.322 |
| H9 | -1.226 | 1.946 | -1.322 |
| H10 | -1.226 | -1.946 | -1.322 |
| H11 | 1.226 | -1.946 | -1.322 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.4013 | 2.4013 | 1.5111 | 1.5111 | 3.2677 | 3.2677 | 3.2287 | 3.2287 | 3.2287 | 3.2287 | Si2 | 2.4013 | 3.9227 | 3.2369 | 3.2369 | 1.5094 | 5.2484 | 1.5097 | 1.5097 | 4.1886 | 4.1886 | Si3 | 2.4013 | 3.9227 | 3.2369 | 3.2369 | 5.2484 | 1.5094 | 4.1886 | 4.1886 | 1.5097 | 1.5097 | H4 | 1.5111 | 3.2369 | 3.2369 | 2.4620 | 3.7324 | 3.7324 | 3.6961 | 4.4383 | 4.4383 | 3.6961 | H5 | 1.5111 | 3.2369 | 3.2369 | 2.4620 | 3.7324 | 3.7324 | 4.4383 | 3.6961 | 3.6961 | 4.4383 | H6 | 3.2677 | 1.5094 | 5.2484 | 3.7324 | 3.7324 | 6.4412 | 2.4623 | 2.4623 | 5.5794 | 5.5794 | H7 | 3.2677 | 5.2484 | 1.5094 | 3.7324 | 3.7324 | 6.4412 | 5.5794 | 5.5794 | 2.4623 | 2.4623 | H8 | 3.2287 | 1.5097 | 4.1886 | 3.6961 | 4.4383 | 2.4623 | 5.5794 | 2.4522 | 4.5997 | 3.8916 | H9 | 3.2287 | 1.5097 | 4.1886 | 4.4383 | 3.6961 | 2.4623 | 5.5794 | 2.4522 | 3.8916 | 4.5997 | H10 | 3.2287 | 4.1886 | 1.5097 | 4.4383 | 3.6961 | 5.5794 | 2.4623 | 4.5997 | 3.8916 | 2.4522 | H11 | 3.2287 | 4.1886 | 1.5097 | 3.6961 | 4.4383 | 5.5794 | 2.4623 | 3.8916 | 4.5997 | 2.4522 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.304 | S1 | S2 | H8 | 109.156 | |
| S1 | S2 | H9 | 109.156 | S1 | S3 | H7 | 111.304 | |
| S1 | S3 | H10 | 109.156 | S1 | S3 | H11 | 109.156 | |
| S2 | S1 | S3 | 109.532 | S2 | S1 | H4 | 109.548 | |
| S2 | S1 | H5 | 109.548 | S3 | S1 | H4 | 109.548 | |
| S3 | S1 | H5 | 109.548 | H4 | S1 | H5 | 109.104 | |
| H6 | S2 | H8 | 109.285 | H6 | S2 | H9 | 109.285 | |
| H7 | S3 | H10 | 109.285 | H7 | S3 | H11 | 109.285 | |
| H8 | S2 | H9 | 108.610 | H10 | S3 | H11 | 108.610 |