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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 | -2701.506655 |
| Energy at 298.15K | -2701.508942 |
| HF Energy | -2700.407989 |
| Nuclear repulsion energy | 452.405124 |
| 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 | 3775 | 3636 | ||||
| 2 | A | 1113 | 1072 | ||||
| 3 | A | 937 | 903 | ||||
| 4 | A | 664 | 640 | ||||
| 5 | A | 351 | 338 | ||||
| 6 | A | 317 | 306 | ||||
| 7 | A | 263 | 253 | ||||
| 8 | A | 174 | 168 | ||||
| 9 | B | 3771 | 3633 | ||||
| 10 | B | 1148 | 1106 | ||||
| 11 | B | 1021 | 983 | ||||
| 12 | B | 686 | 660 | ||||
| 13 | B | 350 | 337 | ||||
| 14 | B | 329 | 317 | ||||
| 15 | B | 261 | 251 |
| A | B | C |
|---|---|---|
| 0.14031 | 0.13373 | 0.12886 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.138 |
| O2 | 0.000 | 1.436 | 0.838 |
| O3 | 0.000 | -1.436 | 0.838 |
| O4 | 1.348 | 0.022 | -0.987 |
| O5 | -1.348 | -0.022 | -0.987 |
| H6 | 1.585 | -0.905 | -1.151 |
| H7 | -1.585 | 0.905 | -1.151 |
| Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Se1 | 1.5979 | 1.5979 | 1.7553 | 1.7553 | 2.2343 | 2.2343 | O2 | 1.5979 | 2.8722 | 2.6732 | 2.6969 | 3.4571 | 2.5981 | O3 | 1.5979 | 2.8722 | 2.6969 | 2.6732 | 2.5981 | 3.4571 | O4 | 1.7553 | 2.6732 | 2.6969 | 2.6961 | 0.9714 | 3.0673 | O5 | 1.7553 | 2.6969 | 2.6732 | 2.6961 | 3.0673 | 0.9714 | H6 | 2.2343 | 3.4571 | 2.5981 | 0.9714 | 3.0673 | 3.6506 | H7 | 2.2343 | 2.5981 | 3.4571 | 3.0673 | 0.9714 | 3.6506 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | O4 | H6 | 106.478 | Se1 | O5 | H7 | 106.478 | |
| O2 | Se1 | O3 | 127.985 | O2 | Se1 | O4 | 105.633 | |
| O2 | Se1 | O5 | 106.989 | O3 | Se1 | O4 | 106.989 | |
| O3 | Se1 | O5 | 105.633 | O4 | Se1 | O5 | 100.348 |