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 | -896.407163 |
Energy at 298.15K | -896.410552 |
HF Energy | -894.782247 |
Nuclear repulsion energy | 415.795293 |
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 | 893 | 860 | ||||
2 | B1 | 458 | 441 | ||||
3 | E | 861 | 829 | ||||
4 | E | 861 | 829 | ||||
5 | E | 647 | 623 | ||||
6 | E | 603 | 580 | ||||
7 | E | 553 | 533 | ||||
7 | E | 520 | 501 | ||||
8 | E | 520 | 501 | ||||
8 | E | 356 | 343 | ||||
9 | E | 356 | 343 | ||||
9 | E | 239 | 230 |
A | B | C |
---|---|---|
0.12117 | 0.12117 | 0.08560 |
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 | -1.351 |
F3 | 0.000 | 1.610 | 0.247 |
F4 | -1.610 | 0.000 | 0.247 |
F5 | 0.000 | -1.610 | 0.247 |
F6 | 1.610 | 0.000 | 0.247 |
S1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.5543 | 1.6105 | 1.6105 | 1.6105 | 1.6105 | F2 | 1.5543 | 2.2686 | 2.2686 | 2.2686 | 2.2686 | F3 | 1.6105 | 2.2686 | 2.2767 | 3.2197 | 2.2767 | F4 | 1.6105 | 2.2686 | 2.2767 | 2.2767 | 3.2197 | F5 | 1.6105 | 2.2686 | 3.2197 | 2.2767 | 2.2767 | F6 | 1.6105 | 2.2686 | 2.2767 | 3.2197 | 2.2767 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 91.570 | F2 | S1 | F4 | 91.570 | |
F2 | S1 | F5 | 91.570 | F2 | S1 | F6 | 91.570 | |
F3 | S1 | F4 | 89.957 | F3 | S1 | F5 | 176.860 | |
F3 | S1 | F6 | 89.957 | F4 | S1 | F5 | 89.957 | |
F4 | S1 | F6 | 176.860 | F5 | S1 | F6 | 89.957 |