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 | -1355.368478 |
Energy at 298.15K | -1355.372558 |
HF Energy | -1354.037076 |
Nuclear repulsion energy | 623.673663 |
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 | 873 | 842 | ||||
2 | A1 | 681 | 658 | ||||
3 | A1 | 579 | 559 | ||||
4 | A1 | 388 | 374 | ||||
5 | B1 | 462 | 446 | ||||
6 | B2 | 642 | 619 | ||||
7 | B2 | 322 | 311 | ||||
8 | E | 946 | 913 | ||||
8 | E | 946 | 913 | ||||
9 | E | 538 | 519 | ||||
9 | E | 538 | 519 | ||||
10 | E | 412 | 398 | ||||
10 | E | 412 | 398 | ||||
11 | E | 255 | 246 | ||||
11 | E | 255 | 246 |
A | B | C |
---|---|---|
0.08417 | 0.05769 | 0.05769 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | -0.259 |
Cl2 | 0.000 | 0.000 | 1.830 |
F3 | 0.000 | 1.623 | -0.280 |
F4 | 1.623 | 0.000 | -0.280 |
F5 | 0.000 | -1.623 | -0.280 |
F6 | -1.623 | 0.000 | -0.280 |
F7 | 0.000 | 0.000 | -1.875 |
S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 2.0894 | 1.6235 | 1.6235 | 1.6235 | 1.6235 | 1.6163 | Cl2 | 2.0894 | 2.6627 | 2.6627 | 2.6627 | 2.6627 | 3.7057 | F3 | 1.6235 | 2.6627 | 2.2958 | 3.2468 | 2.2958 | 2.2759 | F4 | 1.6235 | 2.6627 | 2.2958 | 2.2958 | 3.2468 | 2.2759 | F5 | 1.6235 | 2.6627 | 3.2468 | 2.2958 | 2.2958 | 2.2759 | F6 | 1.6235 | 2.6627 | 2.2958 | 3.2468 | 2.2958 | 2.2759 | F7 | 1.6163 | 3.7057 | 2.2759 | 2.2759 | 2.2759 | 2.2759 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | F3 | 90.746 | Cl2 | S1 | F4 | 90.746 | |
Cl2 | S1 | F5 | 90.746 | Cl2 | S1 | F6 | 90.746 | |
Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.990 | |
F3 | S1 | F5 | 178.508 | F3 | S1 | F6 | 89.990 | |
F3 | S1 | F7 | 89.254 | F4 | S1 | F5 | 89.990 | |
F4 | S1 | F6 | 178.508 | F4 | S1 | F7 | 89.254 | |
F5 | S1 | F6 | 89.990 | F5 | S1 | F7 | 89.254 | |
F6 | S1 | F7 | 89.254 |