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 | -1347.856739 |
Energy at 298.15K | -1347.859610 |
HF Energy | -1347.037603 |
Nuclear repulsion energy | 587.898070 |
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 | 871 | 853 | ||||
2 | A1 | 468 | 458 | ||||
3 | A1 | 265 | 259 | ||||
4 | B1 | 363 | 355 | ||||
5 | B2 | 224 | 219 | ||||
6 | E | 911 | 892 | ||||
7 | E | 911 | 892 | ||||
8 | E | 631 | 618 | ||||
8 | E | 621 | 608 | ||||
9 | E | 423 | 414 | ||||
9 | E | 423 | 414 | ||||
10 | E | 301 | 295 | ||||
10 | E | 301 | 295 | ||||
11 | E | 159 | 156 | ||||
11 | E | 159 | 156 |
A | B | C |
---|---|---|
0.07861 | 0.04891 | 0.04891 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | -0.336 |
Cl2 | 0.000 | 0.000 | 2.073 |
F3 | 0.000 | 1.680 | -0.332 |
F4 | 1.680 | 0.000 | -0.332 |
F5 | 0.000 | -1.680 | -0.332 |
F6 | -1.680 | 0.000 | -0.332 |
F7 | 0.000 | 0.000 | -1.991 |
S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 2.4083 | 1.6799 | 1.6799 | 1.6799 | 1.6799 | 1.6550 | Cl2 | 2.4083 | 2.9331 | 2.9331 | 2.9331 | 2.9331 | 4.0634 | F3 | 1.6799 | 2.9331 | 2.3757 | 3.3597 | 2.3757 | 2.3609 | F4 | 1.6799 | 2.9331 | 2.3757 | 2.3757 | 3.3597 | 2.3609 | F5 | 1.6799 | 2.9331 | 3.3597 | 2.3757 | 2.3757 | 2.3609 | F6 | 1.6799 | 2.9331 | 2.3757 | 3.3597 | 2.3757 | 2.3609 | F7 | 1.6550 | 4.0634 | 2.3609 | 2.3609 | 2.3609 | 2.3609 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | F3 | 89.867 | Cl2 | S1 | F4 | 89.867 | |
Cl2 | S1 | F5 | 89.867 | Cl2 | S1 | F6 | 89.867 | |
Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 90.000 | |
F3 | S1 | F5 | 179.734 | F3 | S1 | F6 | 90.000 | |
F3 | S1 | F7 | 90.133 | F4 | S1 | F5 | 90.000 | |
F4 | S1 | F6 | 179.734 | F4 | S1 | F7 | 90.133 | |
F5 | S1 | F6 | 90.000 | F5 | S1 | F7 | 90.133 | |
F6 | S1 | F7 | 90.133 |