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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2479.491461 |
| Energy at 298.15K | -2479.495527 |
| HF Energy | -2479.031807 |
| Nuclear repulsion energy | 185.083260 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3137 | 3020 | ||||
| 2 | A1 | 3035 | 2922 | ||||
| 3 | A1 | 1505 | 1449 | ||||
| 4 | A1 | 1362 | 1311 | ||||
| 5 | A1 | 995 | 958 | ||||
| 6 | A1 | 589 | 567 | ||||
| 7 | A1 | 214 | 206 | ||||
| 8 | A2 | 3133 | 3017 | ||||
| 9 | A2 | 1487 | 1431 | ||||
| 10 | A2 | 915 | 881 | ||||
| 11 | A2 | 149 | 144 | ||||
| 12 | B1 | 3128 | 3011 | ||||
| 13 | B1 | 1497 | 1441 | ||||
| 14 | B1 | 946 | 911 | ||||
| 15 | B1 | 154 | 148 | ||||
| 16 | B2 | 3137 | 3021 | ||||
| 17 | B2 | 3038 | 2925 | ||||
| 18 | B2 | 1498 | 1442 | ||||
| 19 | B2 | 1339 | 1289 | ||||
| 20 | B2 | 877 | 844 | ||||
| 21 | B2 | 606 | 584 |
| A | B | C |
|---|---|---|
| 0.36703 | 0.22801 | 0.14870 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.482 |
| C2 | 0.000 | 1.459 | -0.834 |
| C3 | 0.000 | -1.459 | -0.834 |
| H4 | 0.000 | 2.402 | -0.278 |
| H5 | 0.000 | -2.402 | -0.278 |
| H6 | 0.898 | 1.406 | -1.458 |
| H7 | -0.898 | 1.406 | -1.458 |
| H8 | -0.898 | -1.406 | -1.458 |
| H9 | 0.898 | -1.406 | -1.458 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9651 | 1.9651 | 2.5193 | 2.5193 | 2.5587 | 2.5587 | 2.5587 | 2.5587 | C2 | 1.9651 | 2.9179 | 1.0945 | 3.9005 | 1.0943 | 1.0943 | 3.0665 | 3.0665 | C3 | 1.9651 | 2.9179 | 3.9005 | 1.0945 | 3.0665 | 3.0665 | 1.0943 | 1.0943 | H4 | 2.5193 | 1.0945 | 3.9005 | 4.8035 | 1.7855 | 1.7855 | 4.0862 | 4.0862 | H5 | 2.5193 | 3.9005 | 1.0945 | 4.8035 | 4.0862 | 4.0862 | 1.7855 | 1.7855 | H6 | 2.5587 | 1.0943 | 3.0665 | 1.7855 | 4.0862 | 1.7956 | 3.3366 | 2.8123 | H7 | 2.5587 | 1.0943 | 3.0665 | 1.7855 | 4.0862 | 1.7956 | 2.8123 | 3.3366 | H8 | 2.5587 | 3.0665 | 1.0943 | 4.0862 | 1.7855 | 3.3366 | 2.8123 | 1.7956 | H9 | 2.5587 | 3.0665 | 1.0943 | 4.0862 | 1.7855 | 2.8123 | 3.3366 | 1.7956 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.417 | Se1 | C2 | H6 | 110.235 | |
| Se1 | C2 | H7 | 110.235 | Se1 | C3 | H5 | 107.417 | |
| Se1 | C3 | H8 | 110.235 | Se1 | C3 | H9 | 110.235 | |
| C2 | Se1 | C3 | 95.880 | H4 | C2 | H6 | 109.326 | |
| H4 | C2 | H7 | 109.326 | H5 | C3 | H8 | 109.326 | |
| H5 | C3 | H9 | 109.326 | H6 | C2 | H7 | 110.246 | |
| H8 | C3 | H9 | 110.246 |