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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 | -873.034557 |
| Energy at 298.15K | -873.042305 |
| HF Energy | -872.806108 |
| Nuclear repulsion energy | 193.101093 |
| 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 | 2249 | 2249 | 137.49 | |||
| 2 | A1 | 2241 | 2241 | 17.06 | |||
| 3 | A1 | 2219 | 2219 | 65.32 | |||
| 4 | A1 | 974 | 974 | 74.49 | |||
| 5 | A1 | 948 | 948 | 1.47 | |||
| 6 | A1 | 910 | 910 | 194.29 | |||
| 7 | A1 | 576 | 576 | 6.20 | |||
| 8 | A1 | 390 | 390 | 0.55 | |||
| 9 | A1 | 97 | 97 | 1.38 | |||
| 10 | A2 | 2245 | 2245 | 0.00 | |||
| 11 | A2 | 966 | 966 | 0.00 | |||
| 12 | A2 | 720 | 720 | 0.00 | |||
| 13 | A2 | 424 | 424 | 0.00 | |||
| 14 | A2 | 94 | 94 | 0.00 | |||
| 15 | B1 | 2251 | 2251 | 232.93 | |||
| 16 | B1 | 2227 | 2227 | 24.68 | |||
| 17 | B1 | 970 | 970 | 77.33 | |||
| 18 | B1 | 605 | 605 | 9.54 | |||
| 19 | B1 | 321 | 321 | 20.14 | |||
| 20 | B1 | 111 | 111 | 0.05 | |||
| 21 | B2 | 2247 | 2247 | 79.05 | |||
| 22 | B2 | 2237 | 2237 | 93.54 | |||
| 23 | B2 | 966 | 966 | 37.78 | |||
| 24 | B2 | 897 | 897 | 329.76 | |||
| 25 | B2 | 731 | 731 | 291.38 | |||
| 26 | B2 | 468 | 468 | 8.17 | |||
| 27 | B2 | 440 | 440 | 16.98 |
| A | B | C |
|---|---|---|
| 0.30845 | 0.06667 | 0.05810 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.900 |
| Si2 | 0.000 | 1.932 | -0.422 |
| Si3 | 0.000 | -1.932 | -0.422 |
| H4 | 1.197 | 0.000 | 1.772 |
| H5 | -1.197 | 0.000 | 1.772 |
| H6 | 0.000 | 3.150 | 0.415 |
| H7 | 0.000 | -3.150 | 0.415 |
| H8 | 1.199 | 1.952 | -1.286 |
| H9 | -1.199 | 1.952 | -1.286 |
| H10 | -1.199 | -1.952 | -1.286 |
| H11 | 1.199 | -1.952 | -1.286 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3410 | 2.3410 | 1.4810 | 1.4810 | 3.1870 | 3.1870 | 3.1663 | 3.1663 | 3.1663 | 3.1663 | Si2 | 2.3410 | 3.8637 | 3.1589 | 3.1589 | 1.4778 | 5.1501 | 1.4781 | 1.4781 | 4.1553 | 4.1553 | Si3 | 2.3410 | 3.8637 | 3.1589 | 3.1589 | 5.1501 | 1.4778 | 4.1553 | 4.1553 | 1.4781 | 1.4781 | H4 | 1.4810 | 3.1589 | 3.1589 | 2.3944 | 3.6326 | 3.6326 | 3.6273 | 4.3475 | 4.3475 | 3.6273 | H5 | 1.4810 | 3.1589 | 3.1589 | 2.3944 | 3.6326 | 3.6326 | 4.3475 | 3.6273 | 3.6273 | 4.3475 | H6 | 3.1870 | 1.4778 | 5.1501 | 3.6326 | 3.6326 | 6.2996 | 2.4012 | 2.4012 | 5.5096 | 5.5096 | H7 | 3.1870 | 5.1501 | 1.4778 | 3.6326 | 3.6326 | 6.2996 | 5.5096 | 5.5096 | 2.4012 | 2.4012 | H8 | 3.1663 | 1.4781 | 4.1553 | 3.6273 | 4.3475 | 2.4012 | 5.5096 | 2.3987 | 4.5816 | 3.9035 | H9 | 3.1663 | 1.4781 | 4.1553 | 4.3475 | 3.6273 | 2.4012 | 5.5096 | 2.3987 | 3.9035 | 4.5816 | H10 | 3.1663 | 4.1553 | 1.4781 | 4.3475 | 3.6273 | 5.5096 | 2.4012 | 4.5816 | 3.9035 | 2.3987 | H11 | 3.1663 | 4.1553 | 1.4781 | 3.6273 | 4.3475 | 5.5096 | 2.4012 | 3.9035 | 4.5816 | 2.3987 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.116 | S1 | S2 | H8 | 109.943 | |
| S1 | S2 | H9 | 109.943 | S1 | S3 | H7 | 111.116 | |
| S1 | S3 | H10 | 109.943 | S1 | S3 | H11 | 109.943 | |
| S2 | S1 | S3 | 111.225 | S2 | S1 | H4 | 109.418 | |
| S2 | S1 | H5 | 109.418 | S3 | S1 | H4 | 109.418 | |
| S3 | S1 | H5 | 109.418 | H4 | S1 | H5 | 107.878 | |
| H6 | S2 | H8 | 108.653 | H6 | S2 | H9 | 108.653 | |
| H7 | S3 | H10 | 108.653 | H7 | S3 | H11 | 108.653 | |
| H8 | S2 | H9 | 108.475 | H10 | S3 | H11 | 108.475 |