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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2477.347613 |
| Energy at 298.15K | -2477.351680 |
| HF Energy | -2476.830558 |
| Nuclear repulsion energy | 186.202595 |
| 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 | 3209 | 3209 | ||||
| 2 | A1 | 3096 | 3096 | ||||
| 3 | A1 | 1519 | 1519 | ||||
| 4 | A1 | 1385 | 1385 | ||||
| 5 | A1 | 1017 | 1017 | ||||
| 6 | A1 | 595 | 595 | ||||
| 7 | A1 | 212 | 212 | ||||
| 8 | A2 | 3201 | 3201 | ||||
| 9 | A2 | 1498 | 1498 | ||||
| 10 | A2 | 939 | 939 | ||||
| 11 | A2 | 138 | 138 | ||||
| 12 | B1 | 3194 | 3194 | ||||
| 13 | B1 | 1509 | 1509 | ||||
| 14 | B1 | 971 | 971 | ||||
| 15 | B1 | 150 | 150 | ||||
| 16 | B2 | 3209 | 3209 | ||||
| 17 | B2 | 3099 | 3099 | ||||
| 18 | B2 | 1513 | 1513 | ||||
| 19 | B2 | 1359 | 1359 | ||||
| 20 | B2 | 897 | 897 | ||||
| 21 | B2 | 607 | 607 |
| A | B | C |
|---|---|---|
| 0.37095 | 0.23110 | 0.15055 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.480 |
| C2 | 0.000 | 1.449 | -0.829 |
| C3 | 0.000 | -1.449 | -0.829 |
| H4 | 0.000 | 2.388 | -0.278 |
| H5 | 0.000 | -2.388 | -0.278 |
| H6 | 0.892 | 1.395 | -1.452 |
| H7 | -0.892 | 1.395 | -1.452 |
| H8 | -0.892 | -1.395 | -1.452 |
| H9 | 0.892 | -1.395 | -1.452 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9529 | 1.9529 | 2.5053 | 2.5053 | 2.5439 | 2.5439 | 2.5439 | 2.5439 | C2 | 1.9529 | 2.8983 | 1.0888 | 3.8766 | 1.0891 | 1.0891 | 3.0448 | 3.0448 | C3 | 1.9529 | 2.8983 | 3.8766 | 1.0888 | 3.0448 | 3.0448 | 1.0891 | 1.0891 | H4 | 2.5053 | 1.0888 | 3.8766 | 4.7760 | 1.7776 | 1.7776 | 4.0599 | 4.0599 | H5 | 2.5053 | 3.8766 | 1.0888 | 4.7760 | 4.0599 | 4.0599 | 1.7776 | 1.7776 | H6 | 2.5439 | 1.0891 | 3.0448 | 1.7776 | 4.0599 | 1.7843 | 3.3114 | 2.7895 | H7 | 2.5439 | 1.0891 | 3.0448 | 1.7776 | 4.0599 | 1.7843 | 2.7895 | 3.3114 | H8 | 2.5439 | 3.0448 | 1.0891 | 4.0599 | 1.7776 | 3.3114 | 2.7895 | 1.7843 | H9 | 2.5439 | 3.0448 | 1.0891 | 4.0599 | 1.7776 | 2.7895 | 3.3114 | 1.7843 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.484 | Se1 | C2 | H6 | 110.240 | |
| Se1 | C2 | H7 | 110.240 | Se1 | C3 | H5 | 107.484 | |
| Se1 | C3 | H8 | 110.240 | Se1 | C3 | H9 | 110.240 | |
| C2 | Se1 | C3 | 95.815 | H4 | C2 | H6 | 109.414 | |
| H4 | C2 | H7 | 109.414 | H5 | C3 | H8 | 109.414 | |
| H5 | C3 | H9 | 109.414 | H6 | C2 | H7 | 110.003 | |
| H8 | C3 | H9 | 110.003 |