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 | -1355.544778 |
Energy at 298.15K | -1355.548752 |
HF Energy | -1354.146469 |
Nuclear repulsion energy | 629.044844 |
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 | 816 | 791 | ||||
2 | A1 | 648 | 628 | ||||
3 | A1 | 571 | 554 | ||||
4 | A1 | 376 | 364 | ||||
5 | B1 | 471 | 457 | ||||
6 | B2 | 593 | 575 | ||||
7 | B2 | 319 | 309 | ||||
8 | E | 875 | 848 | ||||
8 | E | 875 | 848 | ||||
9 | E | 545 | 528 | ||||
9 | E | 545 | 528 | ||||
10 | E | 413 | 401 | ||||
10 | E | 413 | 401 | ||||
11 | E | 250 | 242 | ||||
11 | E | 250 | 242 |
A | B | C |
---|---|---|
0.08610 | 0.05841 | 0.05841 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | -0.262 |
Cl2 | 0.000 | 0.000 | 1.828 |
F3 | 0.000 | 1.605 | -0.283 |
F4 | 1.605 | 0.000 | -0.283 |
F5 | 0.000 | -1.605 | -0.283 |
F6 | -1.605 | 0.000 | -0.283 |
F7 | 0.000 | 0.000 | -1.858 |
S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 2.0903 | 1.6053 | 1.6053 | 1.6053 | 1.6053 | 1.5957 | Cl2 | 2.0903 | 2.6521 | 2.6521 | 2.6521 | 2.6521 | 3.6860 | F3 | 1.6053 | 2.6521 | 2.2700 | 3.2103 | 2.2700 | 2.2487 | F4 | 1.6053 | 2.6521 | 2.2700 | 2.2700 | 3.2103 | 2.2487 | F5 | 1.6053 | 2.6521 | 3.2103 | 2.2700 | 2.2700 | 2.2487 | F6 | 1.6053 | 2.6521 | 2.2700 | 3.2103 | 2.2700 | 2.2487 | F7 | 1.5957 | 3.6860 | 2.2487 | 2.2487 | 2.2487 | 2.2487 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | F3 | 90.744 | Cl2 | S1 | F4 | 90.744 | |
Cl2 | S1 | F5 | 90.744 | Cl2 | S1 | F6 | 90.744 | |
Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.990 | |
F3 | S1 | F5 | 178.512 | F3 | S1 | F6 | 89.990 | |
F3 | S1 | F7 | 89.256 | F4 | S1 | F5 | 89.990 | |
F4 | S1 | F6 | 178.512 | F4 | S1 | F7 | 89.256 | |
F5 | S1 | F6 | 89.990 | F5 | S1 | F7 | 89.256 | |
F6 | S1 | F7 | 89.256 |