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 | C4V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -895.817437 |
Energy at 298.15K | -895.820788 |
HF Energy | -894.645988 |
Nuclear repulsion energy | 414.707174 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 898 | 858 | 174.27 | |||
2 | A1 | 636 | 608 | 10.75 | |||
3 | A1 | 555 | 530 | 47.06 | |||
4 | B1 | 458 | 438 | 0.00 | |||
5 | B2 | 596 | 569 | 0.00 | |||
6 | B2 | 237 | 227 | 0.00 | |||
7 | E | 854 | 816 | 498.14 | |||
7 | E | 854 | 816 | 498.14 | |||
8 | E | 522 | 498 | 6.36 | |||
8 | E | 522 | 498 | 6.36 | |||
9 | E | 355 | 339 | 0.22 | |||
9 | E | 355 | 339 | 0.22 |
A | B | C |
---|---|---|
0.12052 | 0.12052 | 0.08514 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.203 |
F2 | 0.000 | 0.000 | -1.355 |
F3 | 0.000 | 1.614 | 0.249 |
F4 | -1.614 | 0.000 | 0.249 |
F5 | 0.000 | -1.614 | 0.249 |
F6 | 1.614 | 0.000 | 0.249 |
S1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.5577 | 1.6147 | 1.6147 | 1.6147 | 1.6147 | F2 | 1.5577 | 2.2751 | 2.2751 | 2.2751 | 2.2751 | F3 | 1.6147 | 2.2751 | 2.2827 | 3.2282 | 2.2827 | F4 | 1.6147 | 2.2751 | 2.2827 | 2.2827 | 3.2282 | F5 | 1.6147 | 2.2751 | 3.2282 | 2.2827 | 2.2827 | F6 | 1.6147 | 2.2751 | 2.2827 | 3.2282 | 2.2827 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 91.621 | F2 | S1 | F4 | 91.621 | |
F2 | S1 | F5 | 91.621 | F2 | S1 | F6 | 91.621 | |
F3 | S1 | F4 | 89.954 | F3 | S1 | F5 | 176.758 | |
F3 | S1 | F6 | 89.954 | F4 | S1 | F5 | 89.954 | |
F4 | S1 | F6 | 176.758 | F5 | S1 | F6 | 89.954 |