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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 | -2698.917233 |
| Energy at 298.15K | -2698.919777 |
| HF Energy | -2698.046842 |
| Nuclear repulsion energy | 454.271142 |
| 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 | 3876 | 3634 | 30.10 | |||
| 2 | A | 1124 | 1054 | 96.52 | |||
| 3 | A | 1025 | 961 | 60.13 | |||
| 4 | A | 741 | 695 | 70.09 | |||
| 5 | A | 382 | 358 | 100.14 | |||
| 6 | A | 340 | 319 | 7.57 | |||
| 7 | A | 274 | 257 | 2.20 | |||
| 8 | A | 187 | 175 | 83.91 | |||
| 9 | B | 3873 | 3631 | 220.48 | |||
| 10 | B | 1175 | 1102 | 148.32 | |||
| 11 | B | 1091 | 1023 | 82.96 | |||
| 12 | B | 756 | 708 | 151.25 | |||
| 13 | B | 380 | 356 | 110.50 | |||
| 14 | B | 345 | 324 | 37.02 | |||
| 15 | B | 296 | 277 | 37.31 |
| A | B | C |
|---|---|---|
| 0.14196 | 0.13341 | 0.13093 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.129 |
| O2 | 0.000 | 1.423 | 0.852 |
| O3 | 0.000 | -1.423 | 0.852 |
| O4 | 1.335 | -0.003 | -0.990 |
| O5 | -1.335 | 0.003 | -0.990 |
| H6 | 1.612 | -0.926 | -1.083 |
| H7 | -1.612 | 0.926 | -1.083 |
| Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Se1 | 1.5964 | 1.5964 | 1.7418 | 1.7418 | 2.2191 | 2.2191 | O2 | 1.5964 | 2.8469 | 2.6848 | 2.6818 | 3.4440 | 2.5666 | O3 | 1.5964 | 2.8469 | 2.6818 | 2.6848 | 2.5666 | 3.4440 | O4 | 1.7418 | 2.6848 | 2.6818 | 2.6691 | 0.9685 | 3.0906 | O5 | 1.7418 | 2.6818 | 2.6848 | 2.6691 | 3.0906 | 0.9685 | H6 | 2.2191 | 3.4440 | 2.5666 | 0.9685 | 3.0906 | 3.7176 | H7 | 2.2191 | 2.5666 | 3.4440 | 3.0906 | 0.9685 | 3.7176 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | O4 | H6 | 106.395 | Se1 | O5 | H7 | 106.395 | |
| O2 | Se1 | O3 | 126.170 | O2 | Se1 | O4 | 106.998 | |
| O2 | Se1 | O5 | 106.824 | O3 | Se1 | O4 | 106.824 | |
| O3 | Se1 | O5 | 106.998 | O4 | Se1 | O5 | 100.027 |