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 | -1355.999050 |
Energy at 298.15K | -1356.003478 |
HF Energy | -1354.315609 |
Nuclear repulsion energy | 640.376069 |
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 | 897 | 857 | 448.93 | |||
2 | A1 | 735 | 703 | 15.36 | |||
3 | A1 | 616 | 589 | 92.70 | |||
4 | A1 | 417 | 398 | 3.00 | |||
5 | B1 | 511 | 488 | 0.00 | |||
6 | B2 | 657 | 628 | 0.00 | |||
7 | B2 | 346 | 330 | 0.00 | |||
8 | E | 963 | 920 | 358.23 | |||
8 | E | 963 | 920 | 358.23 | |||
9 | E | 588 | 562 | 18.47 | |||
9 | E | 588 | 562 | 18.47 | |||
10 | E | 447 | 427 | 1.10 | |||
10 | E | 447 | 427 | 1.10 | |||
11 | E | 273 | 261 | 0.01 | |||
11 | E | 273 | 261 | 0.01 |
A | B | C |
---|---|---|
0.08955 | 0.06038 | 0.06038 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | -0.260 |
Cl2 | 0.000 | 0.000 | 1.802 |
F3 | 0.000 | 1.574 | -0.278 |
F4 | 1.574 | 0.000 | -0.278 |
F5 | 0.000 | -1.574 | -0.278 |
F6 | -1.574 | 0.000 | -0.278 |
F7 | 0.000 | 0.000 | -1.828 |
S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 2.0621 | 1.5740 | 1.5740 | 1.5740 | 1.5740 | 1.5681 | Cl2 | 2.0621 | 2.6082 | 2.6082 | 2.6082 | 2.6082 | 3.6302 | F3 | 1.5740 | 2.6082 | 2.2259 | 3.1479 | 2.2259 | 2.2094 | F4 | 1.5740 | 2.6082 | 2.2259 | 2.2259 | 3.1479 | 2.2094 | F5 | 1.5740 | 2.6082 | 3.1479 | 2.2259 | 2.2259 | 2.2094 | F6 | 1.5740 | 2.6082 | 2.2259 | 3.1479 | 2.2259 | 2.2094 | F7 | 1.5681 | 3.6302 | 2.2094 | 2.2094 | 2.2094 | 2.2094 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | F3 | 90.642 | Cl2 | S1 | F4 | 90.642 | |
Cl2 | S1 | F5 | 90.642 | Cl2 | S1 | F6 | 90.642 | |
Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.993 | |
F3 | S1 | F5 | 178.717 | F3 | S1 | F6 | 89.993 | |
F3 | S1 | F7 | 89.358 | F4 | S1 | F5 | 89.993 | |
F4 | S1 | F6 | 178.717 | F4 | S1 | F7 | 89.358 | |
F5 | S1 | F6 | 89.993 | F5 | S1 | F7 | 89.358 | |
F6 | S1 | F7 | 89.358 |