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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 | -154.207876 |
| Energy at 298.15K | |
| HF Energy | -152.963690 |
| Nuclear repulsion energy | 244.041188 |
| 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 | 713 | 680 | 0.00 | |||
| 2 | Eg | 620 | 591 | 0.00 | |||
| 2 | Eg | 620 | 591 | 0.00 | |||
| 3 | T1u | 926 | 882 | 427.34 | |||
| 3 | T1u | 926 | 882 | 427.34 | |||
| 3 | T1u | 926 | 882 | 427.34 | |||
| 4 | T1u | 569 | 542 | 27.09 | |||
| 4 | T1u | 569 | 542 | 27.09 | |||
| 4 | T1u | 569 | 542 | 27.09 | |||
| 5 | T2g | 483 | 460 | 0.00 | |||
| 5 | T2g | 483 | 460 | 0.00 | |||
| 5 | T2g | 483 | 460 | 0.00 | |||
| 6 | T2u | 325 | 309 | 0.00 | |||
| 6 | T2u | 325 | 309 | 0.00 | |||
| 6 | T2u | 325 | 309 | 0.00 |
| A | B | C |
|---|---|---|
| 0.08586 | 0.08586 | 0.08586 |
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 | 1.607 |
| F3 | 0.000 | 1.607 | 0.000 |
| F4 | 1.607 | 0.000 | 0.000 |
| F5 | 0.000 | -1.607 | 0.000 |
| F6 | -1.607 | 0.000 | 0.000 |
| F7 | 0.000 | 0.000 | -1.607 |
| S1 | F2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 1.6074 | 1.6074 | 1.6074 | 1.6074 | 1.6074 | 1.6074 | F2 | 1.6074 | 2.2732 | 2.2732 | 2.2732 | 2.2732 | 3.2148 | F3 | 1.6074 | 2.2732 | 2.2732 | 3.2148 | 2.2732 | 2.2732 | F4 | 1.6074 | 2.2732 | 2.2732 | 2.2732 | 3.2148 | 2.2732 | F5 | 1.6074 | 2.2732 | 3.2148 | 2.2732 | 2.2732 | 2.2732 | F6 | 1.6074 | 2.2732 | 2.2732 | 3.2148 | 2.2732 | 2.2732 | F7 | 1.6074 | 3.2148 | 2.2732 | 2.2732 | 2.2732 | 2.2732 |
| 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 |