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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 | -2701.520081 |
| Energy at 298.15K | -2701.522306 |
| HF Energy | -2700.405377 |
| Nuclear repulsion energy | 450.491509 |
| 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 | 3752 | 3613 | ||||
| 2 | A | 1096 | 1056 | ||||
| 3 | A | 953 | 917 | ||||
| 4 | A | 640 | 616 | ||||
| 5 | A | 346 | 333 | ||||
| 6 | A | 314 | 302 | ||||
| 7 | A | 261 | 251 | ||||
| 8 | A | 171 | 164 | ||||
| 9 | B | 3749 | 3610 | ||||
| 10 | B | 1134 | 1092 | ||||
| 11 | B | 1033 | 995 | ||||
| 12 | B | 663 | 638 | ||||
| 13 | B | 344 | 331 | ||||
| 14 | B | 324 | 312 | ||||
| 15 | B | 254 | 245 |
| A | B | C |
|---|---|---|
| 0.13855 | 0.13285 | 0.12793 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.141 |
| O2 | 0.000 | 1.442 | 0.840 |
| O3 | 0.000 | -1.442 | 0.840 |
| O4 | 1.354 | 0.035 | -0.992 |
| O5 | -1.354 | -0.035 | -0.992 |
| H6 | 1.565 | -0.894 | -1.188 |
| H7 | -1.565 | 0.894 | -1.188 |
| Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Se1 | 1.6021 | 1.6021 | 1.7665 | 1.7665 | 2.2401 | 2.2401 | O2 | 1.6021 | 2.8835 | 2.6776 | 2.7153 | 3.4672 | 2.6199 | O3 | 1.6021 | 2.8835 | 2.7153 | 2.6776 | 2.6199 | 3.4672 | O4 | 1.7665 | 2.6776 | 2.7153 | 2.7097 | 0.9731 | 3.0497 | O5 | 1.7665 | 2.7153 | 2.6776 | 2.7097 | 3.0497 | 0.9731 | H6 | 2.2401 | 3.4672 | 2.6199 | 0.9731 | 3.0497 | 3.6054 | H7 | 2.2401 | 2.6199 | 3.4672 | 3.0497 | 0.9731 | 3.6054 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | O4 | H6 | 106.046 | Se1 | O5 | H7 | 106.046 | |
| O2 | Se1 | O3 | 128.298 | O2 | Se1 | O4 | 105.181 | |
| O2 | Se1 | O5 | 107.322 | O3 | Se1 | O4 | 107.322 | |
| O3 | Se1 | O5 | 105.181 | O4 | Se1 | O5 | 100.160 |