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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -2698.932820 |
| Energy at 298.15K | -2698.935157 |
| HF Energy | -2698.027722 |
| Nuclear repulsion energy | 449.773026 |
| 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 | 3674 | 3535 | ||||
| 2 | A | 1166 | 1122 | ||||
| 3 | A | 971 | 934 | ||||
| 4 | A | 691 | 665 | ||||
| 5 | A | 360 | 346 | ||||
| 6 | A | 325 | 312 | ||||
| 7 | A | 260 | 250 | ||||
| 8 | A | 166 | 160 | ||||
| 9 | B | 3671 | 3532 | ||||
| 10 | B | 1204 | 1158 | ||||
| 11 | B | 1048 | 1008 | ||||
| 12 | B | 714 | 687 | ||||
| 13 | B | 359 | 345 | ||||
| 14 | B | 330 | 318 | ||||
| 15 | B | 285 | 274 |
| A | B | C |
|---|---|---|
| 0.13947 | 0.13083 | 0.12807 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.131 |
| O2 | 0.000 | 1.440 | 0.855 |
| O3 | 0.000 | -1.440 | 0.855 |
| O4 | 1.348 | -0.004 | -1.001 |
| O5 | -1.348 | 0.004 | -1.001 |
| H6 | 1.630 | -0.942 | -1.069 |
| H7 | -1.630 | 0.942 | -1.069 |
| Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Se1 | 1.6116 | 1.6116 | 1.7608 | 1.7608 | 2.2325 | 2.2325 | O2 | 1.6116 | 2.8797 | 2.7109 | 2.7066 | 3.4685 | 2.5705 | O3 | 1.6116 | 2.8797 | 2.7066 | 2.7109 | 2.5705 | 3.4685 | O4 | 1.7608 | 2.7109 | 2.7066 | 2.6968 | 0.9814 | 3.1259 | O5 | 1.7608 | 2.7066 | 2.7109 | 2.6968 | 3.1259 | 0.9814 | H6 | 2.2325 | 3.4685 | 2.5705 | 0.9814 | 3.1259 | 3.7653 | H7 | 2.2325 | 2.5705 | 3.4685 | 3.1259 | 0.9814 | 3.7653 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | O4 | H6 | 105.450 | Se1 | O5 | H7 | 105.450 | |
| O2 | Se1 | O3 | 126.612 | O2 | Se1 | O4 | 106.914 | |
| O2 | Se1 | O5 | 106.670 | O3 | Se1 | O4 | 106.670 | |
| O3 | Se1 | O5 | 106.914 | O4 | Se1 | O5 | 99.953 |