| |
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 | -2698.980108 |
| Energy at 298.15K | -2698.982463 |
| HF Energy | -2698.028588 |
| Nuclear repulsion energy | 450.563953 |
| 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 | 3676 | 3568 | ||||
| 2 | A | 1169 | 1135 | ||||
| 3 | A | 976 | 948 | ||||
| 4 | A | 699 | 678 | ||||
| 5 | A | 360 | 350 | ||||
| 6 | A | 326 | 316 | ||||
| 7 | A | 261 | 253 | ||||
| 8 | A | 167 | 162 | ||||
| 9 | B | 3673 | 3566 | ||||
| 10 | B | 1206 | 1170 | ||||
| 11 | B | 1052 | 1021 | ||||
| 12 | B | 724 | 703 | ||||
| 13 | B | 359 | 349 | ||||
| 14 | B | 330 | 320 | ||||
| 15 | B | 288 | 279 |
| A | B | C |
|---|---|---|
| 0.14026 | 0.13117 | 0.12844 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.130 |
| O2 | 0.000 | 1.438 | 0.853 |
| O3 | 0.000 | -1.438 | 0.853 |
| O4 | 1.345 | -0.008 | -0.999 |
| O5 | -1.345 | 0.008 | -0.999 |
| H6 | 1.636 | -0.943 | -1.054 |
| H7 | -1.636 | 0.943 | -1.054 |
| Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Se1 | 1.6098 | 1.6098 | 1.7564 | 1.7564 | 2.2288 | 2.2288 | O2 | 1.6098 | 2.8766 | 2.7077 | 2.6996 | 3.4619 | 2.5610 | O3 | 1.6098 | 2.8766 | 2.6996 | 2.7077 | 2.5610 | 3.4619 | O4 | 1.7564 | 2.7077 | 2.6996 | 2.6902 | 0.9812 | 3.1294 | O5 | 1.7564 | 2.6996 | 2.7077 | 2.6902 | 3.1294 | 0.9812 | H6 | 2.2288 | 3.4619 | 2.5610 | 0.9812 | 3.1294 | 3.7766 | H7 | 2.2288 | 2.5610 | 3.4619 | 3.1294 | 0.9812 | 3.7766 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | O4 | H6 | 105.485 | Se1 | O5 | H7 | 105.485 | |
| O2 | Se1 | O3 | 126.621 | O2 | Se1 | O4 | 107.018 | |
| O2 | Se1 | O5 | 106.556 | O3 | Se1 | O4 | 106.556 | |
| O3 | Se1 | O5 | 107.018 | O4 | Se1 | O5 | 99.966 |