| |
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 | -872.911146 |
| Energy at 298.15K | |
| HF Energy | -872.767740 |
| Nuclear repulsion energy | 192.299255 |
| 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 | 2246 | 2246 | 137.04 | |||
| 2 | A1 | 2235 | 2235 | 10.56 | |||
| 3 | A1 | 2217 | 2217 | 65.83 | |||
| 4 | A1 | 969 | 969 | 75.06 | |||
| 5 | A1 | 944 | 944 | 2.57 | |||
| 6 | A1 | 907 | 907 | 190.86 | |||
| 7 | A1 | 574 | 574 | 6.26 | |||
| 8 | A1 | 387 | 387 | 0.54 | |||
| 9 | A1 | 99 | 99 | 1.39 | |||
| 10 | A2 | 2243 | 2243 | 0.00 | |||
| 11 | A2 | 960 | 960 | 0.00 | |||
| 12 | A2 | 720 | 720 | 0.00 | |||
| 13 | A2 | 424 | 424 | 0.00 | |||
| 14 | A2 | 88 | 88 | 0.00 | |||
| 15 | B1 | 2248 | 2248 | 223.76 | |||
| 16 | B1 | 2226 | 2226 | 21.93 | |||
| 17 | B1 | 964 | 964 | 77.48 | |||
| 18 | B1 | 605 | 605 | 9.38 | |||
| 19 | B1 | 318 | 318 | 19.95 | |||
| 20 | B1 | 104 | 104 | 0.05 | |||
| 21 | B2 | 2244 | 2244 | 63.66 | |||
| 22 | B2 | 2231 | 2231 | 103.28 | |||
| 23 | B2 | 961 | 961 | 36.85 | |||
| 24 | B2 | 894 | 894 | 327.07 | |||
| 25 | B2 | 732 | 732 | 290.43 | |||
| 26 | B2 | 466 | 466 | 7.18 | |||
| 27 | B2 | 440 | 440 | 16.89 |
| A | B | C |
|---|---|---|
| 0.30766 | 0.06601 | 0.05762 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.899 |
| Si2 | 0.000 | 1.941 | -0.422 |
| Si3 | 0.000 | -1.941 | -0.422 |
| H4 | 1.204 | 0.000 | 1.776 |
| H5 | -1.204 | 0.000 | 1.776 |
| H6 | 0.000 | 3.162 | 0.427 |
| H7 | 0.000 | -3.162 | 0.427 |
| H8 | 1.207 | 1.965 | -1.291 |
| H9 | -1.207 | 1.965 | -1.291 |
| H10 | -1.207 | -1.965 | -1.291 |
| H11 | 1.207 | -1.965 | -1.291 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3480 | 2.3480 | 1.4900 | 1.4900 | 3.1971 | 3.1971 | 3.1797 | 3.1797 | 3.1797 | 3.1797 | Si2 | 2.3480 | 3.8825 | 3.1702 | 3.1702 | 1.4870 | 5.1735 | 1.4871 | 1.4871 | 4.1797 | 4.1797 | Si3 | 2.3480 | 3.8825 | 3.1702 | 3.1702 | 5.1735 | 1.4870 | 4.1797 | 4.1797 | 1.4871 | 1.4871 | H4 | 1.4900 | 3.1702 | 3.1702 | 2.4090 | 3.6427 | 3.6427 | 3.6418 | 4.3678 | 4.3678 | 3.6418 | H5 | 1.4900 | 3.1702 | 3.1702 | 2.4090 | 3.6427 | 3.6427 | 4.3678 | 3.6418 | 3.6418 | 4.3678 | H6 | 3.1971 | 1.4870 | 5.1735 | 3.6427 | 3.6427 | 6.3241 | 2.4164 | 2.4164 | 5.5401 | 5.5401 | H7 | 3.1971 | 5.1735 | 1.4870 | 3.6427 | 3.6427 | 6.3241 | 5.5401 | 5.5401 | 2.4164 | 2.4164 | H8 | 3.1797 | 1.4871 | 4.1797 | 3.6418 | 4.3678 | 2.4164 | 5.5401 | 2.4138 | 4.6121 | 3.9300 | H9 | 3.1797 | 1.4871 | 4.1797 | 4.3678 | 3.6418 | 2.4164 | 5.5401 | 2.4138 | 3.9300 | 4.6121 | H10 | 3.1797 | 4.1797 | 1.4871 | 4.3678 | 3.6418 | 5.5401 | 2.4164 | 4.6121 | 3.9300 | 2.4138 | H11 | 3.1797 | 4.1797 | 1.4871 | 3.6418 | 4.3678 | 5.5401 | 2.4164 | 3.9300 | 4.6121 | 2.4138 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 110.954 | S1 | S2 | H8 | 109.979 | |
| S1 | S2 | H9 | 109.979 | S1 | S3 | H7 | 110.954 | |
| S1 | S3 | H10 | 109.979 | S1 | S3 | H11 | 109.979 | |
| S2 | S1 | S3 | 111.538 | S2 | S1 | H4 | 109.337 | |
| S2 | S1 | H5 | 109.337 | S3 | S1 | H4 | 109.337 | |
| S3 | S1 | H5 | 109.337 | H4 | S1 | H5 | 107.882 | |
| H6 | S2 | H8 | 108.682 | H6 | S2 | H9 | 108.682 | |
| H7 | S3 | H10 | 108.682 | H7 | S3 | H11 | 108.682 | |
| H8 | S2 | H9 | 108.509 | H10 | S3 | H11 | 108.509 |