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 | -1355.208993 |
Energy at 298.15K | -1355.213186 |
HF Energy | -1354.018820 |
Nuclear repulsion energy | 631.389820 |
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 | 875 | 814 | 438.33 | |||
2 | A1 | 707 | 658 | 10.27 | |||
3 | A1 | 597 | 555 | 96.90 | |||
4 | A1 | 403 | 375 | 1.04 | |||
5 | B1 | 481 | 447 | 0.00 | |||
6 | B2 | 646 | 601 | 0.00 | |||
7 | B2 | 329 | 306 | 0.00 | |||
8 | E | 950 | 884 | 381.49 | |||
8 | E | 950 | 884 | 381.49 | |||
9 | E | 558 | 520 | 20.20 | |||
9 | E | 558 | 520 | 20.20 | |||
10 | E | 426 | 397 | 1.09 | |||
10 | E | 426 | 397 | 1.09 | |||
11 | E | 260 | 242 | 0.00 | |||
11 | E | 260 | 242 | 0.00 |
A | B | C |
---|---|---|
0.08654 | 0.05897 | 0.05897 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | -0.253 |
Cl2 | 0.000 | 0.000 | 1.816 |
F3 | 0.000 | 1.601 | -0.282 |
F4 | 1.601 | 0.000 | -0.282 |
F5 | 0.000 | -1.601 | -0.282 |
F6 | -1.601 | 0.000 | -0.282 |
F7 | 0.000 | 0.000 | -1.851 |
S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 2.0691 | 1.6013 | 1.6013 | 1.6013 | 1.6013 | 1.5976 | Cl2 | 2.0691 | 2.6392 | 2.6392 | 2.6392 | 2.6392 | 3.6667 | F3 | 1.6013 | 2.6392 | 2.2642 | 3.2021 | 2.2642 | 2.2414 | F4 | 1.6013 | 2.6392 | 2.2642 | 2.2642 | 3.2021 | 2.2414 | F5 | 1.6013 | 2.6392 | 3.2021 | 2.2642 | 2.2642 | 2.2414 | F6 | 1.6013 | 2.6392 | 2.2642 | 3.2021 | 2.2642 | 2.2414 | F7 | 1.5976 | 3.6667 | 2.2414 | 2.2414 | 2.2414 | 2.2414 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | F3 | 91.036 | Cl2 | S1 | F4 | 91.036 | |
Cl2 | S1 | F5 | 91.036 | Cl2 | S1 | F6 | 91.036 | |
Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.981 | |
F3 | S1 | F5 | 177.927 | F3 | S1 | F6 | 89.981 | |
F3 | S1 | F7 | 88.964 | F4 | S1 | F5 | 89.981 | |
F4 | S1 | F6 | 177.927 | F4 | S1 | F7 | 88.964 | |
F5 | S1 | F6 | 89.981 | F5 | S1 | F7 | 88.964 | |
F6 | S1 | F7 | 88.964 |