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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | OH | 1A1G |
| hartrees | |
|---|---|
| Energy at 0K | -996.159569 |
| Energy at 298.15K | |
| HF Energy | -994.305412 |
| Nuclear repulsion energy | 560.307333 |
| 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 | 749 | 729 | ||||
| 2 | Eg | 636 | 619 | ||||
| 2 | Eg | 636 | 619 | ||||
| 3 | T1u | 939 | 913 | ||||
| 3 | T1u | 939 | 913 | ||||
| 3 | T1u | 939 | 913 | ||||
| 4 | T1u | 593 | 577 | ||||
| 4 | T1u | 593 | 577 | ||||
| 4 | T1u | 593 | 577 | ||||
| 5 | T2g | 503 | 490 | ||||
| 5 | T2g | 503 | 490 | ||||
| 5 | T2g | 503 | 490 | ||||
| 6 | T2u | 335 | 326 | ||||
| 6 | T2u | 335 | 326 | ||||
| 6 | T2u | 335 | 326 |
| A | B | C |
|---|---|---|
| 0.08886 | 0.08886 | 0.08886 |
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 | 1.580 |
| F3 | 0.000 | 1.580 | 0.000 |
| F4 | 1.580 | 0.000 | 0.000 |
| F5 | 0.000 | -1.580 | 0.000 |
| F6 | -1.580 | 0.000 | 0.000 |
| F7 | 0.000 | 0.000 | -1.580 |
| S1 | F2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 1.5800 | 1.5800 | 1.5800 | 1.5800 | 1.5800 | 1.5800 | F2 | 1.5800 | 2.2344 | 2.2344 | 2.2344 | 2.2344 | 3.1600 | F3 | 1.5800 | 2.2344 | 2.2344 | 3.1600 | 2.2344 | 2.2344 | F4 | 1.5800 | 2.2344 | 2.2344 | 2.2344 | 3.1600 | 2.2344 | F5 | 1.5800 | 2.2344 | 3.1600 | 2.2344 | 2.2344 | 2.2344 | F6 | 1.5800 | 2.2344 | 2.2344 | 3.1600 | 2.2344 | 2.2344 | F7 | 1.5800 | 3.1600 | 2.2344 | 2.2344 | 2.2344 | 2.2344 |
| 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 |