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 | -996.235642 |
Energy at 298.15K | -996.229024 |
HF Energy | -993.990220 |
Nuclear repulsion energy | 569.631403 |
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 | 846 | 797 | 0.00 | |||
2 | Eg | 737 | 695 | 0.00 | |||
2 | Eg | 737 | 695 | 0.00 | |||
3 | T1u | 1100 | 1037 | 458.63 | |||
3 | T1u | 1100 | 1037 | 458.63 | |||
3 | T1u | 1100 | 1037 | 458.63 | |||
4 | T1u | 645 | 608 | 41.73 | |||
4 | T1u | 645 | 608 | 41.73 | |||
4 | T1u | 645 | 608 | 41.73 | |||
5 | T2g | 548 | 517 | 0.00 | |||
5 | T2g | 548 | 517 | 0.00 | |||
5 | T2g | 548 | 517 | 0.00 | |||
6 | T2u | 370 | 348 | 0.00 | |||
6 | T2u | 370 | 348 | 0.00 | |||
6 | T2u | 370 | 348 | 0.00 |
A | B | C |
---|---|---|
0.08747 | 0.08747 | 0.08747 |
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 | 1.5925 | 1.5925 | 1.5925 | 1.5925 | 1.5925 | 1.5925 | F2 | 1.5925 | 2.2521 | 2.2521 | 2.2521 | 2.2521 | 3.1849 | F3 | 1.5925 | 2.2521 | 2.2521 | 3.1849 | 2.2521 | 2.2521 | F4 | 1.5925 | 2.2521 | 2.2521 | 2.2521 | 3.1849 | 2.2521 | F5 | 1.5925 | 2.2521 | 3.1849 | 2.2521 | 2.2521 | 2.2521 | F6 | 1.5925 | 2.2521 | 2.2521 | 3.1849 | 2.2521 | 2.2521 | F7 | 1.5925 | 3.1849 | 2.2521 | 2.2521 | 2.2521 | 2.2521 |
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 |