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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 | -871.859269 |
| Energy at 298.15K | -871.866866 |
| HF Energy | -871.440386 |
| Nuclear repulsion energy | 191.657486 |
| 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 | 2257 | 2257 | 122.06 | |||
| 2 | A1 | 2242 | 2242 | 35.05 | |||
| 3 | A1 | 2224 | 2224 | 76.23 | |||
| 4 | A1 | 958 | 958 | 72.40 | |||
| 5 | A1 | 936 | 936 | 0.27 | |||
| 6 | A1 | 893 | 893 | 209.48 | |||
| 7 | A1 | 567 | 567 | 6.16 | |||
| 8 | A1 | 389 | 389 | 0.53 | |||
| 9 | A1 | 90 | 90 | 1.46 | |||
| 10 | A2 | 2250 | 2250 | 0.00 | |||
| 11 | A2 | 955 | 955 | 0.00 | |||
| 12 | A2 | 710 | 710 | 0.00 | |||
| 13 | A2 | 414 | 414 | 0.00 | |||
| 14 | A2 | 69 | 69 | 0.00 | |||
| 15 | B1 | 2257 | 2257 | 262.02 | |||
| 16 | B1 | 2237 | 2237 | 14.50 | |||
| 17 | B1 | 959 | 959 | 78.53 | |||
| 18 | B1 | 598 | 598 | 9.83 | |||
| 19 | B1 | 311 | 311 | 21.71 | |||
| 20 | B1 | 98 | 98 | 0.06 | |||
| 21 | B2 | 2255 | 2255 | 101.79 | |||
| 22 | B2 | 2238 | 2238 | 86.63 | |||
| 23 | B2 | 951 | 951 | 42.41 | |||
| 24 | B2 | 880 | 880 | 323.79 | |||
| 25 | B2 | 713 | 713 | 290.77 | |||
| 26 | B2 | 462 | 462 | 9.55 | |||
| 27 | B2 | 431 | 431 | 18.89 |
| A | B | C |
|---|---|---|
| 0.29440 | 0.06661 | 0.05761 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.929 |
| Si2 | 0.000 | 1.932 | -0.434 |
| Si3 | 0.000 | -1.932 | -0.434 |
| H4 | 1.211 | 0.000 | 1.801 |
| H5 | -1.211 | 0.000 | 1.801 |
| H6 | 0.000 | 3.176 | 0.385 |
| H7 | 0.000 | -3.176 | 0.385 |
| H8 | 1.209 | 1.928 | -1.305 |
| H9 | -1.209 | 1.928 | -1.305 |
| H10 | -1.209 | -1.928 | -1.305 |
| H11 | 1.209 | -1.928 | -1.305 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3650 | 2.3650 | 1.4922 | 1.4922 | 3.2223 | 3.2223 | 3.1890 | 3.1890 | 3.1890 | 3.1890 | Si2 | 2.3650 | 3.8644 | 3.1933 | 3.1933 | 1.4892 | 5.1734 | 1.4900 | 1.4900 | 4.1378 | 4.1378 | Si3 | 2.3650 | 3.8644 | 3.1933 | 3.1933 | 5.1734 | 1.4892 | 4.1378 | 4.1378 | 1.4900 | 1.4900 | H4 | 1.4922 | 3.1933 | 3.1933 | 2.4223 | 3.6823 | 3.6823 | 3.6553 | 4.3842 | 4.3842 | 3.6553 | H5 | 1.4922 | 3.1933 | 3.1933 | 2.4223 | 3.6823 | 3.6823 | 4.3842 | 3.6553 | 3.6553 | 4.3842 | H6 | 3.2223 | 1.4892 | 5.1734 | 3.6823 | 3.6823 | 6.3518 | 2.4235 | 2.4235 | 5.5105 | 5.5105 | H7 | 3.2223 | 5.1734 | 1.4892 | 3.6823 | 3.6823 | 6.3518 | 5.5105 | 5.5105 | 2.4235 | 2.4235 | H8 | 3.1890 | 1.4900 | 4.1378 | 3.6553 | 4.3842 | 2.4235 | 5.5105 | 2.4189 | 4.5519 | 3.8560 | H9 | 3.1890 | 1.4900 | 4.1378 | 4.3842 | 3.6553 | 2.4235 | 5.5105 | 2.4189 | 3.8560 | 4.5519 | H10 | 3.1890 | 4.1378 | 1.4900 | 4.3842 | 3.6553 | 5.5105 | 2.4235 | 4.5519 | 3.8560 | 2.4189 | H11 | 3.1890 | 4.1378 | 1.4900 | 3.6553 | 4.3842 | 5.5105 | 2.4235 | 3.8560 | 4.5519 | 2.4189 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.421 | S1 | S2 | H8 | 109.538 | |
| S1 | S2 | H9 | 109.538 | S1 | S3 | H7 | 111.421 | |
| S1 | S3 | H10 | 109.538 | S1 | S3 | H11 | 109.538 | |
| S2 | S1 | S3 | 109.575 | S2 | S1 | H4 | 109.684 | |
| S2 | S1 | H5 | 109.684 | S3 | S1 | H4 | 109.684 | |
| S3 | S1 | H5 | 109.684 | H4 | S1 | H5 | 108.513 | |
| H6 | S2 | H8 | 108.879 | H6 | S2 | H9 | 108.879 | |
| H7 | S3 | H10 | 108.879 | H7 | S3 | H11 | 108.879 | |
| H8 | S2 | H9 | 108.531 | H10 | S3 | H11 | 108.531 |