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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 | -2698.221643 |
| Energy at 298.15K | -2698.223282 |
| HF Energy | -2697.594078 |
| Nuclear repulsion energy | 432.549380 |
| 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 | 3549 | 3372 | 43.58 | |||
| 2 | A | 1031 | 979 | 60.49 | |||
| 3 | A | 917 | 872 | 61.06 | |||
| 4 | A | 587 | 557 | 101.71 | |||
| 5 | A | 337 | 321 | 79.05 | |||
| 6 | A | 273 | 259 | 25.30 | |||
| 7 | A | 212 | 201 | 0.20 | |||
| 8 | A | 95 | 91 | 134.71 | |||
| 9 | B | 3546 | 3369 | 169.51 | |||
| 10 | B | 1069 | 1016 | 102.02 | |||
| 11 | B | 972 | 923 | 79.39 | |||
| 12 | B | 602 | 572 | 168.97 | |||
| 13 | B | 302 | 287 | 39.29 | |||
| 14 | B | 291 | 276 | 86.43 | |||
| 15 | B | 170 | 162 | 109.58 |
| A | B | C |
|---|---|---|
| 0.12598 | 0.12109 | 0.12034 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.139 |
| O2 | 0.000 | 1.475 | 0.916 |
| O3 | 0.000 | -1.475 | 0.916 |
| O4 | 1.390 | 0.012 | -1.065 |
| O5 | -1.390 | -0.012 | -1.065 |
| H6 | 1.747 | -0.905 | -1.175 |
| H7 | -1.747 | 0.905 | -1.175 |
| Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Se1 | 1.6669 | 1.6669 | 1.8392 | 1.8392 | 2.3668 | 2.3668 | O2 | 1.6669 | 2.9502 | 2.8277 | 2.8401 | 3.6182 | 2.7840 | O3 | 1.6669 | 2.9502 | 2.8401 | 2.8277 | 2.7840 | 3.6182 | O4 | 1.8392 | 2.8277 | 2.8401 | 2.7798 | 0.9905 | 3.2639 | O5 | 1.8392 | 2.8401 | 2.8277 | 2.7798 | 3.2639 | 0.9905 | H6 | 2.3668 | 3.6182 | 2.7840 | 0.9905 | 3.2639 | 3.9360 | H7 | 2.3668 | 2.7840 | 3.6182 | 3.2639 | 0.9905 | 3.9360 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | O4 | H6 | 109.862 | Se1 | O5 | H7 | 109.862 | |
| O2 | Se1 | O3 | 124.489 | O2 | Se1 | O4 | 107.414 | |
| O2 | Se1 | O5 | 108.102 | O3 | Se1 | O4 | 108.102 | |
| O3 | Se1 | O5 | 107.414 | O4 | Se1 | O5 | 98.174 |