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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -871.694883 |
| Energy at 298.15K | -871.702525 |
| HF Energy | -871.385498 |
| Nuclear repulsion energy | 192.182831 |
| 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 | 2250 | 2164 | ||||
| 2 | A1 | 2236 | 2151 | ||||
| 3 | A1 | 2212 | 2128 | ||||
| 4 | A1 | 956 | 919 | ||||
| 5 | A1 | 933 | 898 | ||||
| 6 | A1 | 901 | 867 | ||||
| 7 | A1 | 578 | 556 | ||||
| 8 | A1 | 401 | 386 | ||||
| 9 | A1 | 100 | 96 | ||||
| 10 | A2 | 2245 | 2160 | ||||
| 11 | A2 | 945 | 909 | ||||
| 12 | A2 | 720 | 693 | ||||
| 13 | A2 | 427 | 411 | ||||
| 14 | A2 | 76 | 73 | ||||
| 15 | B1 | 2250 | 2164 | ||||
| 16 | B1 | 2223 | 2139 | ||||
| 17 | B1 | 949 | 913 | ||||
| 18 | B1 | 611 | 587 | ||||
| 19 | B1 | 319 | 306 | ||||
| 20 | B1 | 96 | 92 | ||||
| 21 | B2 | 2248 | 2163 | ||||
| 22 | B2 | 2231 | 2146 | ||||
| 23 | B2 | 947 | 911 | ||||
| 24 | B2 | 893 | 859 | ||||
| 25 | B2 | 743 | 715 | ||||
| 26 | B2 | 484 | 466 | ||||
| 27 | B2 | 447 | 430 |
| A | B | C |
|---|---|---|
| 0.31162 | 0.06570 | 0.05755 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.887 |
| Si2 | 0.000 | 1.945 | -0.417 |
| Si3 | 0.000 | -1.945 | -0.417 |
| H4 | 1.209 | 0.000 | 1.773 |
| H5 | -1.209 | 0.000 | 1.773 |
| H6 | 0.000 | 3.168 | 0.443 |
| H7 | 0.000 | -3.168 | 0.443 |
| H8 | 1.212 | 1.978 | -1.293 |
| H9 | -1.212 | 1.978 | -1.293 |
| H10 | -1.212 | -1.978 | -1.293 |
| H11 | 1.212 | -1.978 | -1.293 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3421 | 2.3421 | 1.4992 | 1.4992 | 3.1985 | 3.1985 | 3.1830 | 3.1830 | 3.1830 | 3.1830 | Si2 | 2.3421 | 3.8904 | 3.1694 | 3.1694 | 1.4949 | 5.1847 | 1.4953 | 1.4953 | 4.1980 | 4.1980 | Si3 | 2.3421 | 3.8904 | 3.1694 | 3.1694 | 5.1847 | 1.4949 | 4.1980 | 4.1980 | 1.4953 | 1.4953 | H4 | 1.4992 | 3.1694 | 3.1694 | 2.4185 | 3.6421 | 3.6421 | 3.6485 | 4.3788 | 4.3788 | 3.6485 | H5 | 1.4992 | 3.1694 | 3.1694 | 2.4185 | 3.6421 | 3.6421 | 4.3788 | 3.6485 | 3.6485 | 4.3788 | H6 | 3.1985 | 1.4949 | 5.1847 | 3.6421 | 3.6421 | 6.3351 | 2.4286 | 2.4286 | 5.5637 | 5.5637 | H7 | 3.1985 | 5.1847 | 1.4949 | 3.6421 | 3.6421 | 6.3351 | 5.5637 | 5.5637 | 2.4286 | 2.4286 | H8 | 3.1830 | 1.4953 | 4.1980 | 3.6485 | 4.3788 | 2.4286 | 5.5637 | 2.4238 | 4.6388 | 3.9552 | H9 | 3.1830 | 1.4953 | 4.1980 | 4.3788 | 3.6485 | 2.4286 | 5.5637 | 2.4238 | 3.9552 | 4.6388 | H10 | 3.1830 | 4.1980 | 1.4953 | 4.3788 | 3.6485 | 5.5637 | 2.4286 | 4.6388 | 3.9552 | 2.4238 | H11 | 3.1830 | 4.1980 | 1.4953 | 3.6485 | 4.3788 | 5.5637 | 2.4286 | 3.9552 | 4.6388 | 2.4238 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.007 | S1 | S2 | H8 | 110.124 | |
| S1 | S2 | H9 | 110.124 | S1 | S3 | H7 | 111.007 | |
| S1 | S3 | H10 | 110.124 | S1 | S3 | H11 | 110.124 | |
| S2 | S1 | S3 | 112.308 | S2 | S1 | H4 | 109.222 | |
| S2 | S1 | H5 | 109.222 | S3 | S1 | H4 | 109.222 | |
| S3 | S1 | H5 | 109.222 | H4 | S1 | H5 | 107.529 | |
| H6 | S2 | H8 | 108.620 | H6 | S2 | H9 | 108.620 | |
| H7 | S3 | H10 | 108.620 | H7 | S3 | H11 | 108.620 | |
| H8 | S2 | H9 | 108.278 | H10 | S3 | H11 | 108.278 |