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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 | -2698.210702 |
| Energy at 298.15K | -2698.212155 |
| HF Energy | -2697.594118 |
| Nuclear repulsion energy | 428.107914 |
| 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 | 3572 | 3442 | 30.56 | |||
| 2 | A | 1064 | 1025 | 62.38 | |||
| 3 | A | 766 | 738 | 33.04 | |||
| 4 | A | 586 | 564 | 50.27 | |||
| 5 | A | 308 | 297 | 76.72 | |||
| 6 | A | 259 | 250 | 31.52 | |||
| 7 | A | 218 | 210 | 3.81 | |||
| 8 | A | 82 | 79 | 110.31 | |||
| 9 | B | 3570 | 3440 | 169.86 | |||
| 10 | B | 1085 | 1045 | 59.23 | |||
| 11 | B | 825 | 795 | 18.71 | |||
| 12 | B | 616 | 594 | 114.35 | |||
| 13 | B | 279 | 269 | 17.80 | |||
| 14 | B | 264 | 254 | 95.80 | |||
| 15 | B | 176 | 170 | 153.41 |
| A | B | C |
|---|---|---|
| 0.12624 | 0.11856 | 0.11599 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.135 |
| O2 | 0.000 | 1.513 | 0.926 |
| O3 | 0.000 | -1.513 | 0.926 |
| O4 | 1.377 | -0.026 | -1.078 |
| O5 | -1.377 | 0.026 | -1.078 |
| H6 | 1.809 | -0.914 | -1.079 |
| H7 | -1.809 | 0.914 | -1.079 |
| Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Se1 | 1.7076 | 1.7076 | 1.8352 | 1.8352 | 2.3626 | 2.3626 | O2 | 1.7076 | 3.0264 | 2.8778 | 2.8506 | 3.6311 | 2.7668 | O3 | 1.7076 | 3.0264 | 2.8506 | 2.8778 | 2.7668 | 3.6311 | O4 | 1.8352 | 2.8778 | 2.8506 | 2.7539 | 0.9876 | 3.3213 | O5 | 1.8352 | 2.8506 | 2.8778 | 2.7539 | 3.3213 | 0.9876 | H6 | 2.3626 | 3.6311 | 2.7668 | 0.9876 | 3.3213 | 4.0533 | H7 | 2.3626 | 2.7668 | 3.6311 | 3.3213 | 0.9876 | 4.0533 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | O4 | H6 | 109.986 | Se1 | O5 | H7 | 109.986 | |
| O2 | Se1 | O3 | 124.783 | O2 | Se1 | O4 | 108.588 | |
| O2 | Se1 | O5 | 107.095 | O3 | Se1 | O4 | 107.095 | |
| O3 | Se1 | O5 | 108.588 | O4 | Se1 | O5 | 97.238 |