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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 | -2479.559995 |
| Energy at 298.15K | -2479.564018 |
| HF Energy | -2479.042291 |
| Nuclear repulsion energy | 184.897839 |
| 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 | 3186 | 3112 | ||||
| 2 | A1 | 3077 | 3006 | ||||
| 3 | A1 | 1531 | 1496 | ||||
| 4 | A1 | 1377 | 1345 | ||||
| 5 | A1 | 1009 | 986 | ||||
| 6 | A1 | 584 | 570 | ||||
| 7 | A1 | 218 | 213 | ||||
| 8 | A2 | 3184 | 3110 | ||||
| 9 | A2 | 1512 | 1477 | ||||
| 10 | A2 | 912 | 891 | ||||
| 11 | A2 | 156 | 152 | ||||
| 12 | B1 | 3179 | 3105 | ||||
| 13 | B1 | 1524 | 1489 | ||||
| 14 | B1 | 950 | 928 | ||||
| 15 | B1 | 155 | 151 | ||||
| 16 | B2 | 3186 | 3113 | ||||
| 17 | B2 | 3080 | 3009 | ||||
| 18 | B2 | 1525 | 1490 | ||||
| 19 | B2 | 1351 | 1320 | ||||
| 20 | B2 | 888 | 868 | ||||
| 21 | B2 | 603 | 589 |
| A | B | C |
|---|---|---|
| 0.36358 | 0.22915 | 0.14876 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.485 |
| C2 | 0.000 | 1.454 | -0.837 |
| C3 | 0.000 | -1.454 | -0.837 |
| H4 | 0.000 | 2.408 | -0.284 |
| H5 | 0.000 | -2.408 | -0.284 |
| H6 | 0.905 | 1.395 | -1.464 |
| H7 | -0.905 | 1.395 | -1.464 |
| H8 | -0.905 | -1.395 | -1.464 |
| H9 | 0.905 | -1.395 | -1.464 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9651 | 1.9651 | 2.5273 | 2.5273 | 2.5621 | 2.5621 | 2.5621 | 2.5621 | C2 | 1.9651 | 2.9078 | 1.1025 | 3.9008 | 1.1029 | 1.1029 | 3.0545 | 3.0545 | C3 | 1.9651 | 2.9078 | 3.9008 | 1.1025 | 3.0545 | 3.0545 | 1.1029 | 1.1029 | H4 | 2.5273 | 1.1025 | 3.9008 | 4.8150 | 1.7994 | 1.7994 | 4.0832 | 4.0832 | H5 | 2.5273 | 3.9008 | 1.1025 | 4.8150 | 4.0832 | 4.0832 | 1.7994 | 1.7994 | H6 | 2.5621 | 1.1029 | 3.0545 | 1.7994 | 4.0832 | 1.8110 | 3.3264 | 2.7902 | H7 | 2.5621 | 1.1029 | 3.0545 | 1.7994 | 4.0832 | 1.8110 | 2.7902 | 3.3264 | H8 | 2.5621 | 3.0545 | 1.1029 | 4.0832 | 1.7994 | 3.3264 | 2.7902 | 1.8110 | H9 | 2.5621 | 3.0545 | 1.1029 | 4.0832 | 1.7994 | 2.7902 | 3.3264 | 1.8110 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.597 | Se1 | C2 | H6 | 110.057 | |
| Se1 | C2 | H7 | 110.057 | Se1 | C3 | H5 | 107.597 | |
| Se1 | C3 | H8 | 110.057 | Se1 | C3 | H9 | 110.057 | |
| C2 | Se1 | C3 | 95.440 | H4 | C2 | H6 | 109.352 | |
| H4 | C2 | H7 | 109.352 | H5 | C3 | H8 | 109.352 | |
| H5 | C3 | H9 | 109.352 | H6 | C2 | H7 | 110.376 | |
| H8 | C3 | H9 | 110.376 |