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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 | OH | 1A1G |
| hartrees | |
|---|---|
| Energy at 0K | -2995.322933 |
| Energy at 298.15K | -2995.324888 |
| HF Energy | -2994.089733 |
| Nuclear repulsion energy | 820.717518 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1g | 722 | 693 | ||||
| 2 | Eg | 702 | 673 | ||||
| 2 | Eg | 702 | 673 | ||||
| 3 | T1u | 808 | 775 | ||||
| 3 | T1u | 808 | 775 | ||||
| 3 | T1u | 808 | 775 | ||||
| 4 | T1u | 427 | 410 | ||||
| 4 | T1u | 427 | 410 | ||||
| 4 | T1u | 427 | 410 | ||||
| 5 | T2g | 388 | 372 | ||||
| 5 | T2g | 388 | 372 | ||||
| 5 | T2g | 388 | 372 | ||||
| 6 | T2u | 253 | 243 | ||||
| 6 | T2u | 253 | 243 | ||||
| 6 | T2u | 253 | 243 |
| A | B | C |
|---|---|---|
| 0.07628 | 0.07628 | 0.07628 |
Point Group is Oh
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.000 |
| F2 | 0.000 | 0.000 | 1.705 |
| F3 | 0.000 | 1.705 | 0.000 |
| F4 | 1.705 | 0.000 | 0.000 |
| F5 | 0.000 | -1.705 | 0.000 |
| F6 | -1.705 | 0.000 | 0.000 |
| F7 | 0.000 | 0.000 | -1.705 |
| Se1 | F2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| Se1 | 1.7054 | 1.7054 | 1.7054 | 1.7054 | 1.7054 | 1.7054 | F2 | 1.7054 | 2.4117 | 2.4117 | 2.4117 | 2.4117 | 3.4107 | F3 | 1.7054 | 2.4117 | 2.4117 | 3.4107 | 2.4117 | 2.4117 | F4 | 1.7054 | 2.4117 | 2.4117 | 2.4117 | 3.4107 | 2.4117 | F5 | 1.7054 | 2.4117 | 3.4107 | 2.4117 | 2.4117 | 2.4117 | F6 | 1.7054 | 2.4117 | 2.4117 | 3.4107 | 2.4117 | 2.4117 | F7 | 1.7054 | 3.4107 | 2.4117 | 2.4117 | 2.4117 | 2.4117 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | Se1 | F3 | 90.000 | F2 | Se1 | F4 | 90.000 | |
| F2 | Se1 | F5 | 90.000 | F2 | Se1 | F6 | 90.000 | |
| F2 | Se1 | F7 | 180.000 | F3 | Se1 | F4 | 90.000 | |
| F3 | Se1 | F5 | 180.000 | F3 | Se1 | F6 | 90.000 | |
| F3 | Se1 | F7 | 90.000 | F4 | Se1 | F5 | 90.000 | |
| F4 | Se1 | F6 | 180.000 | F4 | Se1 | F7 | 90.000 | |
| F5 | Se1 | F6 | 90.000 | F5 | Se1 | F7 | 90.000 | |
| F6 | Se1 | F7 | 90.000 |