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 | -1355.257102 |
Energy at 298.15K | -1355.261144 |
HF Energy | -1353.997095 |
Nuclear repulsion energy | 629.769617 |
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 | 880 | 846 | ||||
2 | A1 | 699 | 672 | ||||
3 | A1 | 578 | 556 | ||||
4 | A1 | 388 | 373 | ||||
5 | B1 | 468 | 450 | ||||
6 | B2 | 653 | 628 | ||||
7 | B2 | 319 | 307 | ||||
8 | E | 961 | 924 | ||||
8 | E | 961 | 924 | ||||
9 | E | 539 | 518 | ||||
9 | E | 539 | 518 | ||||
10 | E | 413 | 397 | ||||
10 | E | 413 | 397 | ||||
11 | E | 251 | 241 | ||||
11 | E | 251 | 241 |
A | B | C |
---|---|---|
0.08592 | 0.05875 | 0.05875 |
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 | 1.817 |
F3 | 0.000 | 1.607 | -0.281 |
F4 | 1.607 | 0.000 | -0.281 |
F5 | 0.000 | -1.607 | -0.281 |
F6 | -1.607 | 0.000 | -0.281 |
F7 | 0.000 | 0.000 | -1.855 |
S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 2.0715 | 1.6070 | 1.6070 | 1.6070 | 1.6070 | 1.5997 | Cl2 | 2.0715 | 2.6424 | 2.6424 | 2.6424 | 2.6424 | 3.6712 | F3 | 1.6070 | 2.6424 | 2.2724 | 3.2136 | 2.2724 | 2.2489 | F4 | 1.6070 | 2.6424 | 2.2724 | 2.2724 | 3.2136 | 2.2489 | F5 | 1.6070 | 2.6424 | 3.2136 | 2.2724 | 2.2724 | 2.2489 | F6 | 1.6070 | 2.6424 | 2.2724 | 3.2136 | 2.2724 | 2.2489 | F7 | 1.5997 | 3.6712 | 2.2489 | 2.2489 | 2.2489 | 2.2489 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | F3 | 90.934 | Cl2 | S1 | F4 | 90.934 | |
Cl2 | S1 | F5 | 90.934 | Cl2 | S1 | F6 | 90.934 | |
Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.985 | |
F3 | S1 | F5 | 178.131 | F3 | S1 | F6 | 89.985 | |
F3 | S1 | F7 | 89.066 | F4 | S1 | F5 | 89.985 | |
F4 | S1 | F6 | 178.131 | F4 | S1 | F7 | 89.066 | |
F5 | S1 | F6 | 89.985 | F5 | S1 | F7 | 89.066 | |
F6 | S1 | F7 | 89.066 |