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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 | -2701.682090 |
| Energy at 298.15K | -2701.684747 |
| HF Energy | -2700.503317 |
| Nuclear repulsion energy | 460.811791 |
| 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 | 3857 | 3601 | 38.81 | |||
| 2 | A | 1132 | 1057 | 83.87 | |||
| 3 | A | 1044 | 975 | 57.53 | |||
| 4 | A | 772 | 720 | 75.03 | |||
| 5 | A | 390 | 364 | 79.98 | |||
| 6 | A | 351 | 328 | 8.74 | |||
| 7 | A | 288 | 269 | 2.29 | |||
| 8 | A | 188 | 175 | 87.28 | |||
| 9 | B | 3853 | 3597 | 256.34 | |||
| 10 | B | 1183 | 1105 | 147.46 | |||
| 11 | B | 1108 | 1035 | 81.43 | |||
| 12 | B | 780 | 728 | 156.29 | |||
| 13 | B | 391 | 365 | 84.21 | |||
| 14 | B | 362 | 338 | 40.57 | |||
| 15 | B | 287 | 268 | 42.75 |
| A | B | C |
|---|---|---|
| 0.14525 | 0.13811 | 0.13472 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.124 |
| O2 | 0.000 | 1.399 | 0.844 |
| O3 | 0.000 | -1.399 | 0.844 |
| O4 | 1.320 | 0.010 | -0.971 |
| O5 | -1.320 | -0.010 | -0.971 |
| H6 | 1.601 | -0.903 | -1.096 |
| H7 | -1.601 | 0.903 | -1.096 |
| Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Se1 | 1.5735 | 1.5735 | 1.7145 | 1.7145 | 2.2061 | 2.2061 | O2 | 1.5735 | 2.7977 | 2.6389 | 2.6497 | 3.4101 | 2.5639 | O3 | 1.5735 | 2.7977 | 2.6497 | 2.6389 | 2.5639 | 3.4101 | O4 | 1.7145 | 2.6389 | 2.6497 | 2.6396 | 0.9641 | 3.0566 | O5 | 1.7145 | 2.6497 | 2.6389 | 2.6396 | 3.0566 | 0.9641 | H6 | 2.2061 | 3.4101 | 2.5639 | 0.9641 | 3.0566 | 3.6761 | H7 | 2.2061 | 2.5639 | 3.4101 | 3.0566 | 0.9641 | 3.6761 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | O4 | H6 | 107.574 | Se1 | O5 | H7 | 107.574 | |
| O2 | Se1 | O3 | 125.493 | O2 | Se1 | O4 | 106.677 | |
| O2 | Se1 | O5 | 107.314 | O3 | Se1 | O4 | 107.314 | |
| O3 | Se1 | O5 | 106.677 | O4 | Se1 | O5 | 100.671 |