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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 | -995.252671 |
| Energy at 298.15K | |
| HF Energy | -993.982965 |
| Nuclear repulsion energy | 556.141921 |
| 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 | 755 | 733 | ||||
| 2 | Eg | 677 | 657 | ||||
| 2 | Eg | 677 | 657 | ||||
| 3 | T1u | 1006 | 976 | ||||
| 3 | T1u | 1006 | 976 | ||||
| 3 | T1u | 1006 | 976 | ||||
| 4 | T1u | 578 | 561 | ||||
| 4 | T1u | 578 | 561 | ||||
| 4 | T1u | 578 | 561 | ||||
| 5 | T2g | 492 | 477 | ||||
| 5 | T2g | 492 | 477 | ||||
| 5 | T2g | 492 | 477 | ||||
| 6 | T2u | 329 | 320 | ||||
| 6 | T2u | 329 | 320 | ||||
| 6 | T2u | 329 | 320 |
| A | B | C |
|---|---|---|
| 0.08757 | 0.08757 | 0.08757 |
Point Group is Oh
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.000 |
| F2 | 0.000 | 0.000 | 1.592 |
| F3 | 0.000 | 1.592 | 0.000 |
| F4 | 1.592 | 0.000 | 0.000 |
| F5 | 0.000 | -1.592 | 0.000 |
| F6 | -1.592 | 0.000 | 0.000 |
| F7 | 0.000 | 0.000 | -1.592 |
| S1 | F2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 1.5916 | 1.5916 | 1.5916 | 1.5916 | 1.5916 | 1.5916 | F2 | 1.5916 | 2.2509 | 2.2509 | 2.2509 | 2.2509 | 3.1832 | F3 | 1.5916 | 2.2509 | 2.2509 | 3.1832 | 2.2509 | 2.2509 | F4 | 1.5916 | 2.2509 | 2.2509 | 2.2509 | 3.1832 | 2.2509 | F5 | 1.5916 | 2.2509 | 3.1832 | 2.2509 | 2.2509 | 2.2509 | F6 | 1.5916 | 2.2509 | 2.2509 | 3.1832 | 2.2509 | 2.2509 | F7 | 1.5916 | 3.1832 | 2.2509 | 2.2509 | 2.2509 | 2.2509 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 90.000 | F2 | S1 | F4 | 90.000 | |
| F2 | S1 | F5 | 90.000 | F2 | S1 | F6 | 90.000 | |
| F2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 90.000 | |
| F3 | S1 | F5 | 180.000 | F3 | S1 | F6 | 90.000 | |
| F3 | S1 | F7 | 90.000 | F4 | S1 | F5 | 90.000 | |
| F4 | S1 | F6 | 180.000 | F4 | S1 | F7 | 90.000 | |
| F5 | S1 | F6 | 90.000 | F5 | S1 | F7 | 90.000 | |
| F6 | S1 | F7 | 90.000 |