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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 | -2479.806773 |
| Energy at 298.15K | -2479.810883 |
| HF Energy | -2479.141680 |
| Nuclear repulsion energy | 186.816911 |
| 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 | 3150 | 3065 | ||||
| 2 | A1 | 3043 | 2962 | ||||
| 3 | A1 | 1490 | 1450 | ||||
| 4 | A1 | 1330 | 1295 | ||||
| 5 | A1 | 981 | 954 | ||||
| 6 | A1 | 610 | 594 | ||||
| 7 | A1 | 209 | 203 | ||||
| 8 | A2 | 3146 | 3062 | ||||
| 9 | A2 | 1470 | 1430 | ||||
| 10 | A2 | 904 | 879 | ||||
| 11 | A2 | 151 | 147 | ||||
| 12 | B1 | 3139 | 3055 | ||||
| 13 | B1 | 1478 | 1438 | ||||
| 14 | B1 | 932 | 907 | ||||
| 15 | B1 | 169 | 164 | ||||
| 16 | B2 | 3150 | 3066 | ||||
| 17 | B2 | 3048 | 2967 | ||||
| 18 | B2 | 1481 | 1441 | ||||
| 19 | B2 | 1309 | 1274 | ||||
| 20 | B2 | 863 | 840 | ||||
| 21 | B2 | 627 | 610 |
| A | B | C |
|---|---|---|
| 0.37269 | 0.23314 | 0.15177 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.478 |
| C2 | 0.000 | 1.442 | -0.828 |
| C3 | 0.000 | -1.442 | -0.828 |
| H4 | 0.000 | 2.381 | -0.274 |
| H5 | 0.000 | -2.381 | -0.274 |
| H6 | 0.896 | 1.384 | -1.446 |
| H7 | -0.896 | 1.384 | -1.446 |
| H8 | -0.896 | -1.384 | -1.446 |
| H9 | 0.896 | -1.384 | -1.446 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9458 | 1.9458 | 2.4968 | 2.4968 | 2.5337 | 2.5337 | 2.5337 | 2.5337 | C2 | 1.9458 | 2.8847 | 1.0899 | 3.8632 | 1.0898 | 1.0898 | 3.0284 | 3.0284 | C3 | 1.9458 | 2.8847 | 3.8632 | 1.0899 | 3.0284 | 3.0284 | 1.0898 | 1.0898 | H4 | 2.4968 | 1.0899 | 3.8632 | 4.7617 | 1.7807 | 1.7807 | 4.0434 | 4.0434 | H5 | 2.4968 | 3.8632 | 1.0899 | 4.7617 | 4.0434 | 4.0434 | 1.7807 | 1.7807 | H6 | 2.5337 | 1.0898 | 3.0284 | 1.7807 | 4.0434 | 1.7912 | 3.2966 | 2.7675 | H7 | 2.5337 | 1.0898 | 3.0284 | 1.7807 | 4.0434 | 1.7912 | 2.7675 | 3.2966 | H8 | 2.5337 | 3.0284 | 1.0898 | 4.0434 | 1.7807 | 3.2966 | 2.7675 | 1.7912 | H9 | 2.5337 | 3.0284 | 1.0898 | 4.0434 | 1.7807 | 2.7675 | 3.2966 | 1.7912 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.280 | Se1 | C2 | H6 | 109.932 | |
| Se1 | C2 | H7 | 109.932 | Se1 | C3 | H5 | 107.280 | |
| Se1 | C3 | H8 | 109.932 | Se1 | C3 | H9 | 109.932 | |
| C2 | Se1 | C3 | 95.680 | H4 | C2 | H6 | 109.556 | |
| H4 | C2 | H7 | 109.556 | H5 | C3 | H8 | 109.556 | |
| H5 | C3 | H9 | 109.556 | H6 | C2 | H7 | 110.524 | |
| H8 | C3 | H9 | 110.524 |