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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 | -88.426262 |
| Energy at 298.15K | -88.430194 |
| HF Energy | -88.201140 |
| Nuclear repulsion energy | 58.638435 |
| 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 | 3167 | 3050 | 18.97 | |||
| 2 | A1 | 3041 | 2929 | 31.42 | |||
| 3 | A1 | 1515 | 1459 | 0.91 | |||
| 4 | A1 | 1404 | 1352 | 1.20 | |||
| 5 | A1 | 1021 | 983 | 30.60 | |||
| 6 | A1 | 564 | 544 | 0.00 | |||
| 7 | A1 | 210 | 202 | 0.04 | |||
| 8 | A2 | 3169 | 3052 | 0.00 | |||
| 9 | A2 | 1487 | 1432 | 0.00 | |||
| 10 | A2 | 935 | 901 | 0.00 | |||
| 11 | A2 | 100 | 96 | 0.00 | |||
| 12 | B1 | 3166 | 3049 | 51.84 | |||
| 13 | B1 | 1496 | 1441 | 17.18 | |||
| 14 | B1 | 967 | 931 | 22.95 | |||
| 15 | B1 | 133 | 128 | 0.42 | |||
| 16 | B2 | 3168 | 3051 | 9.31 | |||
| 17 | B2 | 3045 | 2933 | 45.27 | |||
| 18 | B2 | 1505 | 1450 | 14.96 | |||
| 19 | B2 | 1378 | 1327 | 1.77 | |||
| 20 | B2 | 896 | 863 | 0.33 | |||
| 21 | B2 | 592 | 570 | 2.01 |
| A | B | C |
|---|---|---|
| 0.35209 | 0.21783 | 0.14203 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.493 |
| C2 | 0.000 | 1.495 | -0.854 |
| C3 | 0.000 | -1.495 | -0.854 |
| H4 | 0.000 | 2.441 | -0.290 |
| H5 | 0.000 | -2.441 | -0.290 |
| H6 | 0.903 | 1.445 | -1.482 |
| H7 | -0.903 | 1.445 | -1.482 |
| H8 | -0.903 | -1.445 | -1.482 |
| H9 | 0.903 | -1.445 | -1.482 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 2.0129 | 2.0129 | 2.5638 | 2.5638 | 2.6087 | 2.6087 | 2.6087 | 2.6087 | C2 | 2.0129 | 2.9909 | 1.1019 | 3.9772 | 1.1012 | 1.1012 | 3.1392 | 3.1392 | C3 | 2.0129 | 2.9909 | 3.9772 | 1.1019 | 3.1392 | 3.1392 | 1.1012 | 1.1012 | H4 | 2.5638 | 1.1019 | 3.9772 | 4.8830 | 1.7978 | 1.7978 | 4.1643 | 4.1643 | H5 | 2.5638 | 3.9772 | 1.1019 | 4.8830 | 4.1643 | 4.1643 | 1.7978 | 1.7978 | H6 | 2.6087 | 1.1012 | 3.1392 | 1.7978 | 4.1643 | 1.8062 | 3.4076 | 2.8895 | H7 | 2.6087 | 1.1012 | 3.1392 | 1.7978 | 4.1643 | 1.8062 | 2.8895 | 3.4076 | H8 | 2.6087 | 3.1392 | 1.1012 | 4.1643 | 1.7978 | 3.4076 | 2.8895 | 1.8062 | H9 | 2.6087 | 3.1392 | 1.1012 | 4.1643 | 1.7978 | 2.8895 | 3.4076 | 1.8062 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.137 | Se1 | C2 | H6 | 110.337 | |
| Se1 | C2 | H7 | 110.337 | Se1 | C3 | H5 | 107.137 | |
| Se1 | C3 | H8 | 110.337 | Se1 | C3 | H9 | 110.337 | |
| C2 | Se1 | C3 | 95.960 | H4 | C2 | H6 | 109.385 | |
| H4 | C2 | H7 | 109.385 | H5 | C3 | H8 | 109.385 | |
| H5 | C3 | H9 | 109.385 | H6 | C2 | H7 | 110.200 | |
| H8 | C3 | H9 | 110.200 |