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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1348.382383 |
Energy at 298.15K | -1348.386803 |
HF Energy | -1347.492226 |
Nuclear repulsion energy | 637.240364 |
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 | 970 | 932 | 420.32 | |||
2 | A1 | 764 | 735 | 1.96 | |||
3 | A1 | 616 | 592 | 151.35 | |||
4 | A1 | 410 | 394 | 6.45 | |||
5 | B1 | 498 | 478 | 0.00 | |||
6 | B2 | 721 | 693 | 0.00 | |||
7 | B2 | 343 | 330 | 0.00 | |||
8 | E | 1060 | 1019 | 313.24 | |||
8 | E | 1060 | 1019 | 313.24 | |||
9 | E | 572 | 549 | 34.99 | |||
9 | E | 572 | 549 | 34.99 | |||
10 | E | 441 | 423 | 3.84 | |||
10 | E | 441 | 423 | 3.84 | |||
11 | E | 270 | 259 | 0.25 | |||
11 | E | 270 | 259 | 0.25 |
A | B | C |
---|---|---|
0.08796 | 0.06020 | 0.06020 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | -0.255 |
Cl2 | 0.000 | 0.000 | 1.792 |
F3 | 0.000 | 1.588 | -0.273 |
F4 | 1.588 | 0.000 | -0.273 |
F5 | 0.000 | -1.588 | -0.273 |
F6 | -1.588 | 0.000 | -0.273 |
F7 | 0.000 | 0.000 | -1.838 |
S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 2.0463 | 1.5882 | 1.5882 | 1.5882 | 1.5882 | 1.5836 | Cl2 | 2.0463 | 2.6048 | 2.6048 | 2.6048 | 2.6048 | 3.6299 | F3 | 1.5882 | 2.6048 | 2.2459 | 3.1762 | 2.2459 | 2.2298 | F4 | 1.5882 | 2.6048 | 2.2459 | 2.2459 | 3.1762 | 2.2298 | F5 | 1.5882 | 2.6048 | 3.1762 | 2.2459 | 2.2459 | 2.2298 | F6 | 1.5882 | 2.6048 | 2.2459 | 3.1762 | 2.2459 | 2.2298 | F7 | 1.5836 | 3.6299 | 2.2298 | 2.2298 | 2.2298 | 2.2298 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | F3 | 90.662 | Cl2 | S1 | F4 | 90.662 | |
Cl2 | S1 | F5 | 90.662 | Cl2 | S1 | F6 | 90.662 | |
Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.992 | |
F3 | S1 | F5 | 178.677 | F3 | S1 | F6 | 89.992 | |
F3 | S1 | F7 | 89.338 | F4 | S1 | F5 | 89.992 | |
F4 | S1 | F6 | 178.677 | F4 | S1 | F7 | 89.338 | |
F5 | S1 | F6 | 89.992 | F5 | S1 | F7 | 89.338 | |
F6 | S1 | F7 | 89.338 |