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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 | -871.798896 |
| Energy at 298.15K | -871.806526 |
| HF Energy | -871.440259 |
| Nuclear repulsion energy | 192.177144 |
| 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 | 2273 | 2273 | 118.76 | |||
| 2 | A1 | 2258 | 2258 | 34.75 | |||
| 3 | A1 | 2240 | 2240 | 73.11 | |||
| 4 | A1 | 966 | 966 | 71.99 | |||
| 5 | A1 | 941 | 941 | 0.01 | |||
| 6 | A1 | 897 | 897 | 213.97 | |||
| 7 | A1 | 571 | 571 | 5.74 | |||
| 8 | A1 | 393 | 393 | 0.48 | |||
| 9 | A1 | 89 | 89 | 1.41 | |||
| 10 | A2 | 2267 | 2267 | 0.00 | |||
| 11 | A2 | 963 | 963 | 0.00 | |||
| 12 | A2 | 714 | 714 | 0.00 | |||
| 13 | A2 | 414 | 414 | 0.00 | |||
| 14 | A2 | 71 | 71 | 0.00 | |||
| 15 | B1 | 2274 | 2274 | 257.01 | |||
| 16 | B1 | 2254 | 2254 | 13.89 | |||
| 17 | B1 | 968 | 968 | 79.41 | |||
| 18 | B1 | 601 | 601 | 9.83 | |||
| 19 | B1 | 310 | 310 | 21.37 | |||
| 20 | B1 | 102 | 102 | 0.06 | |||
| 21 | B2 | 2272 | 2272 | 103.11 | |||
| 22 | B2 | 2254 | 2254 | 83.18 | |||
| 23 | B2 | 959 | 959 | 44.72 | |||
| 24 | B2 | 884 | 884 | 326.57 | |||
| 25 | B2 | 713 | 713 | 276.97 | |||
| 26 | B2 | 464 | 464 | 9.86 | |||
| 27 | B2 | 432 | 432 | 18.77 |
| A | B | C |
|---|---|---|
| 0.29207 | 0.06744 | 0.05813 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.936 |
| Si2 | 0.000 | 1.920 | -0.437 |
| Si3 | 0.000 | -1.920 | -0.437 |
| H4 | 1.211 | 0.000 | 1.805 |
| H5 | -1.211 | 0.000 | 1.805 |
| H6 | 0.000 | 3.170 | 0.370 |
| H7 | 0.000 | -3.170 | 0.370 |
| H8 | 1.209 | 1.904 | -1.305 |
| H9 | -1.209 | 1.904 | -1.305 |
| H10 | -1.209 | -1.904 | -1.305 |
| H11 | 1.209 | -1.904 | -1.305 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3600 | 2.3600 | 1.4908 | 1.4908 | 3.2202 | 3.2202 | 3.1796 | 3.1796 | 3.1796 | 3.1796 | Si2 | 2.3600 | 3.8396 | 3.1901 | 3.1901 | 1.4876 | 5.1533 | 1.4885 | 1.4885 | 4.1036 | 4.1036 | Si3 | 2.3600 | 3.8396 | 3.1901 | 3.1901 | 5.1533 | 1.4876 | 4.1036 | 4.1036 | 1.4885 | 1.4885 | H4 | 1.4908 | 3.1901 | 3.1901 | 2.4230 | 3.6845 | 3.6845 | 3.6465 | 4.3766 | 4.3766 | 3.6465 | H5 | 1.4908 | 3.1901 | 3.1901 | 2.4230 | 3.6845 | 3.6845 | 4.3766 | 3.6465 | 3.6465 | 4.3766 | H6 | 3.2202 | 1.4876 | 5.1533 | 3.6845 | 3.6845 | 6.3400 | 2.4223 | 2.4223 | 5.4786 | 5.4786 | H7 | 3.2202 | 5.1533 | 1.4876 | 3.6845 | 3.6845 | 6.3400 | 5.4786 | 5.4786 | 2.4223 | 2.4223 | H8 | 3.1796 | 1.4885 | 4.1036 | 3.6465 | 4.3766 | 2.4223 | 5.4786 | 2.4175 | 4.5112 | 3.8088 | H9 | 3.1796 | 1.4885 | 4.1036 | 4.3766 | 3.6465 | 2.4223 | 5.4786 | 2.4175 | 3.8088 | 4.5112 | H10 | 3.1796 | 4.1036 | 1.4885 | 4.3766 | 3.6465 | 5.4786 | 2.4223 | 4.5112 | 3.8088 | 2.4175 | H11 | 3.1796 | 4.1036 | 1.4885 | 3.6465 | 4.3766 | 5.4786 | 2.4223 | 3.8088 | 4.5112 | 2.4175 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.618 | S1 | S2 | H8 | 109.323 | |
| S1 | S2 | H9 | 109.323 | S1 | S3 | H7 | 111.618 | |
| S1 | S3 | H10 | 109.323 | S1 | S3 | H11 | 109.323 | |
| S2 | S1 | S3 | 108.877 | S2 | S1 | H4 | 109.811 | |
| S2 | S1 | H5 | 109.811 | S3 | S1 | H4 | 109.811 | |
| S3 | S1 | H5 | 109.811 | H4 | S1 | H5 | 108.712 | |
| H6 | S2 | H8 | 108.962 | H6 | S2 | H9 | 108.962 | |
| H7 | S3 | H10 | 108.962 | H7 | S3 | H11 | 108.962 | |
| H8 | S2 | H9 | 108.600 | H10 | S3 | H11 | 108.600 |