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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 | -871.826918 |
| Energy at 298.15K | -871.834674 |
| HF Energy | -871.414809 |
| Nuclear repulsion energy | 193.610381 |
| 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 | 2311 | 2172 | 120.28 | |||
| 2 | A1 | 2300 | 2161 | 12.03 | |||
| 3 | A1 | 2281 | 2144 | 60.54 | |||
| 4 | A1 | 989 | 930 | 69.75 | |||
| 5 | A1 | 962 | 904 | 0.78 | |||
| 6 | A1 | 923 | 867 | 194.98 | |||
| 7 | A1 | 585 | 549 | 5.16 | |||
| 8 | A1 | 404 | 380 | 0.43 | |||
| 9 | A1 | 96 | 90 | 1.27 | |||
| 10 | A2 | 2308 | 2170 | 0.00 | |||
| 11 | A2 | 982 | 923 | 0.00 | |||
| 12 | A2 | 729 | 686 | 0.00 | |||
| 13 | A2 | 425 | 399 | 0.00 | |||
| 14 | A2 | 86 | 81 | 0.00 | |||
| 15 | B1 | 2313 | 2174 | 199.66 | |||
| 16 | B1 | 2291 | 2153 | 21.83 | |||
| 17 | B1 | 986 | 927 | 76.24 | |||
| 18 | B1 | 615 | 578 | 8.92 | |||
| 19 | B1 | 316 | 297 | 17.38 | |||
| 20 | B1 | 106 | 100 | 0.04 | |||
| 21 | B2 | 2309 | 2171 | 59.57 | |||
| 22 | B2 | 2296 | 2158 | 96.71 | |||
| 23 | B2 | 982 | 923 | 38.54 | |||
| 24 | B2 | 909 | 854 | 325.95 | |||
| 25 | B2 | 737 | 693 | 261.75 | |||
| 26 | B2 | 480 | 452 | 5.75 | |||
| 27 | B2 | 444 | 417 | 18.26 |
| A | B | C |
|---|---|---|
| 0.30395 | 0.06766 | 0.05869 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.911 |
| Si2 | 0.000 | 1.917 | -0.427 |
| Si3 | 0.000 | -1.917 | -0.427 |
| H4 | 1.198 | 0.000 | 1.778 |
| H5 | -1.198 | 0.000 | 1.778 |
| H6 | 0.000 | 3.143 | 0.396 |
| H7 | 0.000 | -3.143 | 0.396 |
| H8 | 1.199 | 1.922 | -1.288 |
| H9 | -1.199 | 1.922 | -1.288 |
| H10 | -1.199 | -1.922 | -1.288 |
| H11 | 1.199 | -1.922 | -1.288 |
| Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Si1 | 2.3376 | 2.3376 | 1.4791 | 1.4791 | 3.1847 | 3.1847 | 3.1574 | 3.1574 | 3.1574 | 3.1574 | Si2 | 2.3376 | 3.8342 | 3.1578 | 3.1578 | 1.4764 | 5.1264 | 1.4765 | 1.4765 | 4.1135 | 4.1135 | Si3 | 2.3376 | 3.8342 | 3.1578 | 3.1578 | 5.1264 | 1.4764 | 4.1135 | 4.1135 | 1.4765 | 1.4765 | H4 | 1.4791 | 3.1578 | 3.1578 | 2.3967 | 3.6362 | 3.6362 | 3.6189 | 4.3410 | 4.3410 | 3.6189 | H5 | 1.4791 | 3.1578 | 3.1578 | 2.3967 | 3.6362 | 3.6362 | 4.3410 | 3.6189 | 3.6189 | 4.3410 | H6 | 3.1847 | 1.4764 | 5.1264 | 3.6362 | 3.6362 | 6.2857 | 2.4011 | 2.4011 | 5.4709 | 5.4709 | H7 | 3.1847 | 5.1264 | 1.4764 | 3.6362 | 3.6362 | 6.2857 | 5.4709 | 5.4709 | 2.4011 | 2.4011 | H8 | 3.1574 | 1.4765 | 4.1135 | 3.6189 | 4.3410 | 2.4011 | 5.4709 | 2.3980 | 4.5312 | 3.8446 | H9 | 3.1574 | 1.4765 | 4.1135 | 4.3410 | 3.6189 | 2.4011 | 5.4709 | 2.3980 | 3.8446 | 4.5312 | H10 | 3.1574 | 4.1135 | 1.4765 | 4.3410 | 3.6189 | 5.4709 | 2.4011 | 4.5312 | 3.8446 | 2.3980 | H11 | 3.1574 | 4.1135 | 1.4765 | 3.6189 | 4.3410 | 5.4709 | 2.4011 | 3.8446 | 4.5312 | 2.3980 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H6 | 111.218 | S1 | S2 | H8 | 109.683 | |
| S1 | S2 | H9 | 109.683 | S1 | S3 | H7 | 111.218 | |
| S1 | S3 | H10 | 109.683 | S1 | S3 | H11 | 109.683 | |
| S2 | S1 | S3 | 110.192 | S2 | S1 | H4 | 109.597 | |
| S2 | S1 | H5 | 109.597 | S3 | S1 | H4 | 109.597 | |
| S3 | S1 | H5 | 109.597 | H4 | S1 | H5 | 108.229 | |
| H6 | S2 | H8 | 108.805 | H6 | S2 | H9 | 108.805 | |
| H7 | S3 | H10 | 108.805 | H7 | S3 | H11 | 108.805 | |
| H8 | S2 | H9 | 108.597 | H10 | S3 | H11 | 108.597 |