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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 | -871.826547 |
| Energy at 298.15K | -871.834275 |
| HF Energy | -871.439078 |
| Nuclear repulsion energy | 191.152184 |
| 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 | 2241 | 2241 | 126.88 | |||
| 2 | A1 | 2231 | 2231 | 18.33 | |||
| 3 | A1 | 2213 | 2213 | 72.81 | |||
| 4 | A1 | 964 | 964 | 78.91 | |||
| 5 | A1 | 941 | 941 | 2.28 | |||
| 6 | A1 | 904 | 904 | 194.99 | |||
| 7 | A1 | 572 | 572 | 7.08 | |||
| 8 | A1 | 389 | 389 | 0.58 | |||
| 9 | A1 | 98 | 98 | 1.52 | |||
| 10 | A2 | 2237 | 2237 | 0.00 | |||
| 11 | A2 | 955 | 955 | 0.00 | |||
| 12 | A2 | 715 | 715 | 0.00 | |||
| 13 | A2 | 426 | 426 | 0.00 | |||
| 14 | A2 | 85 | 85 | 0.00 | |||
| 15 | B1 | 2242 | 2242 | 227.30 | |||
| 16 | B1 | 2222 | 2222 | 21.65 | |||
| 17 | B1 | 959 | 959 | 79.99 | |||
| 18 | B1 | 602 | 602 | 9.82 | |||
| 19 | B1 | 319 | 319 | 21.65 | |||
| 20 | B1 | 99 | 99 | 0.03 | |||
| 21 | B2 | 2240 | 2240 | 75.91 | |||
| 22 | B2 | 2226 | 2226 | 95.27 | |||
| 23 | B2 | 956 | 956 | 37.16 | |||
| 24 | B2 | 891 | 891 | 329.74 | |||
| 25 | B2 | 729 | 729 | 288.76 | |||
| 26 | B2 | 469 | 469 | 7.82 | |||
| 27 | B2 | 442 | 442 | 19.20 |
| A | B | C |
|---|---|---|
| 0.30230 | 0.06530 | 0.05691 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.909 |
| Si2 | 0.000 | 1.952 | -0.427 |
| Si3 | 0.000 | -1.952 | -0.427 |
| H4 | 1.208 | 0.000 | 1.789 |
| H5 | -1.208 | 0.000 | 1.789 |
| H6 | 0.000 | 3.181 | 0.420 |
| H7 | 0.000 | -3.181 | 0.420 |
| H8 | 1.211 | 1.972 | -1.299 |
| H9 | -1.211 | 1.972 | -1.299 |
| H10 | -1.211 | -1.972 | -1.299 |
| H11 | 1.211 | -1.972 | -1.299 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3655 | 2.3655 | 1.4948 | 1.4948 | 3.2181 | 3.2181 | 3.1981 | 3.1981 | 3.1981 | 3.1981 | Si2 | 2.3655 | 3.9044 | 3.1909 | 3.1909 | 1.4918 | 5.2022 | 1.4922 | 1.4922 | 4.1979 | 4.1979 | Si3 | 2.3655 | 3.9044 | 3.1909 | 3.1909 | 5.2022 | 1.4918 | 4.1979 | 4.1979 | 1.4922 | 1.4922 | H4 | 1.4948 | 3.1909 | 3.1909 | 2.4164 | 3.6678 | 3.6678 | 3.6638 | 4.3903 | 4.3903 | 3.6638 | H5 | 1.4948 | 3.1909 | 3.1909 | 2.4164 | 3.6678 | 3.6678 | 4.3903 | 3.6638 | 3.6638 | 4.3903 | H6 | 3.2181 | 1.4918 | 5.2022 | 3.6678 | 3.6678 | 6.3614 | 2.4250 | 2.4250 | 5.5646 | 5.5646 | H7 | 3.2181 | 5.2022 | 1.4918 | 3.6678 | 3.6678 | 6.3614 | 5.5646 | 5.5646 | 2.4250 | 2.4250 | H8 | 3.1981 | 1.4922 | 4.1979 | 3.6638 | 4.3903 | 2.4250 | 5.5646 | 2.4216 | 4.6273 | 3.9431 | H9 | 3.1981 | 1.4922 | 4.1979 | 4.3903 | 3.6638 | 2.4250 | 5.5646 | 2.4216 | 3.9431 | 4.6273 | H10 | 3.1981 | 4.1979 | 1.4922 | 4.3903 | 3.6638 | 5.5646 | 2.4250 | 4.6273 | 3.9431 | 2.4216 | H11 | 3.1981 | 4.1979 | 1.4922 | 3.6638 | 4.3903 | 5.5646 | 2.4250 | 3.9431 | 4.6273 | 2.4216 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.053 | S1 | S2 | H8 | 109.920 | |
| S1 | S2 | H9 | 109.920 | S1 | S3 | H7 | 111.053 | |
| S1 | S3 | H10 | 109.920 | S1 | S3 | H11 | 109.920 | |
| S2 | S1 | S3 | 111.235 | S2 | S1 | H4 | 109.423 | |
| S2 | S1 | H5 | 109.423 | S3 | S1 | H4 | 109.423 | |
| S3 | S1 | H5 | 109.423 | H4 | S1 | H5 | 107.848 | |
| H6 | S2 | H8 | 108.714 | H6 | S2 | H9 | 108.714 | |
| H7 | S3 | H10 | 108.714 | H7 | S3 | H11 | 108.714 | |
| H8 | S2 | H9 | 108.464 | H10 | S3 | H11 | 108.464 |