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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -2701.235426 |
| Energy at 298.15K | -2701.237754 |
| HF Energy | -2700.267975 |
| Nuclear repulsion energy | 448.961090 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3767 | 3628 | ||||
| 2 | A | 1099 | 1059 | ||||
| 3 | A | 951 | 916 | ||||
| 4 | A | 683 | 657 | ||||
| 5 | A | 355 | 342 | ||||
| 6 | A | 322 | 310 | ||||
| 7 | A | 260 | 250 | ||||
| 8 | A | 173 | 166 | ||||
| 9 | B | 3763 | 3625 | ||||
| 10 | B | 1141 | 1099 | ||||
| 11 | B | 1029 | 991 | ||||
| 12 | B | 701 | 675 | ||||
| 13 | B | 359 | 345 | ||||
| 14 | B | 333 | 321 | ||||
| 15 | B | 268 | 258 |
| A | B | C |
|---|---|---|
| 0.13797 | 0.13121 | 0.12737 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.137 |
| O2 | 0.000 | 1.442 | 0.850 |
| O3 | 0.000 | -1.442 | 0.850 |
| O4 | 1.357 | 0.014 | -1.003 |
| O5 | -1.357 | -0.014 | -1.003 |
| H6 | 1.606 | -0.923 | -1.110 |
| H7 | -1.606 | 0.923 | -1.110 |
| Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Se1 | 1.6085 | 1.6085 | 1.7723 | 1.7723 | 2.2328 | 2.2328 | O2 | 1.6085 | 2.8837 | 2.7044 | 2.7190 | 3.4660 | 2.5862 | O3 | 1.6085 | 2.8837 | 2.7190 | 2.7044 | 2.5862 | 3.4660 | O4 | 1.7723 | 2.7044 | 2.7190 | 2.7146 | 0.9753 | 3.1013 | O5 | 1.7723 | 2.7190 | 2.7044 | 2.7146 | 3.1013 | 0.9753 | H6 | 2.2328 | 3.4660 | 2.5862 | 0.9753 | 3.1013 | 3.7046 | H7 | 2.2328 | 2.5862 | 3.4660 | 3.1013 | 0.9753 | 3.7046 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | O4 | H6 | 104.975 | Se1 | O5 | H7 | 104.975 | |
| O2 | Se1 | O3 | 127.377 | O2 | Se1 | O4 | 106.144 | |
| O2 | Se1 | O5 | 106.977 | O3 | Se1 | O4 | 106.977 | |
| O3 | Se1 | O5 | 106.144 | O4 | Se1 | O5 | 99.962 |