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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 | -2701.328229 |
| Energy at 298.15K | -2701.330480 |
| HF Energy | -2700.315011 |
| Nuclear repulsion energy | 448.391169 |
| 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 | 3793 | 3678 | ||||
| 2 | A | 1102 | 1069 | ||||
| 3 | A | 950 | 921 | ||||
| 4 | A | 626 | 607 | ||||
| 5 | A | 350 | 339 | ||||
| 6 | A | 322 | 312 | ||||
| 7 | A | 256 | 248 | ||||
| 8 | A | 179 | 173 | ||||
| 9 | B | 3790 | 3675 | ||||
| 10 | B | 1141 | 1107 | ||||
| 11 | B | 1031 | 1000 | ||||
| 12 | B | 647 | 627 | ||||
| 13 | B | 351 | 340 | ||||
| 14 | B | 330 | 320 | ||||
| 15 | B | 259 | 251 |
| A | B | C |
|---|---|---|
| 0.13658 | 0.13142 | 0.12714 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.143 |
| O2 | 0.000 | 1.442 | 0.847 |
| O3 | 0.000 | -1.442 | 0.847 |
| O4 | 1.363 | 0.030 | -1.005 |
| O5 | -1.363 | -0.030 | -1.005 |
| H6 | 1.572 | -0.903 | -1.165 |
| H7 | -1.572 | 0.903 | -1.165 |
| Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Se1 | 1.6045 | 1.6045 | 1.7826 | 1.7826 | 2.2357 | 2.2357 | O2 | 1.6045 | 2.8831 | 2.6989 | 2.7306 | 3.4671 | 2.6100 | O3 | 1.6045 | 2.8831 | 2.7306 | 2.6989 | 2.6100 | 3.4671 | O4 | 1.7826 | 2.6989 | 2.7306 | 2.7274 | 0.9695 | 3.0667 | O5 | 1.7826 | 2.7306 | 2.6989 | 2.7274 | 3.0667 | 0.9695 | H6 | 2.2357 | 3.4671 | 2.6100 | 0.9695 | 3.0667 | 3.6259 | H7 | 2.2357 | 2.6100 | 3.4671 | 3.0667 | 0.9695 | 3.6259 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | O4 | H6 | 104.762 | Se1 | O5 | H7 | 104.762 | |
| O2 | Se1 | O3 | 127.900 | O2 | Se1 | O4 | 105.534 | |
| O2 | Se1 | O5 | 107.328 | O3 | Se1 | O4 | 107.328 | |
| O3 | Se1 | O5 | 105.534 | O4 | Se1 | O5 | 99.817 |