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 | -1354.286599 |
Energy at 298.15K | -1354.289732 |
HF Energy | -1353.626900 |
Nuclear repulsion energy | 587.215000 |
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 | 851 | 796 | 290.14 | |||
2 | A1 | 643 | 601 | 0.08 | |||
3 | A1 | 486 | 454 | 129.01 | |||
4 | A1 | 328 | 307 | 1.81 | |||
5 | B1 | 360 | 337 | 0.00 | |||
6 | B2 | 627 | 586 | 0.00 | |||
7 | B2 | 252 | 236 | 0.00 | |||
8 | E | 929 | 869 | 253.37 | |||
8 | E | 929 | 869 | 253.37 | |||
9 | E | 422 | 395 | 30.10 | |||
9 | E | 422 | 395 | 30.10 | |||
10 | E | 314 | 294 | 4.56 | |||
10 | E | 314 | 294 | 4.56 | |||
11 | E | 194 | 181 | 0.05 | |||
11 | E | 194 | 181 | 0.05 |
A | B | C |
---|---|---|
0.07544 | 0.05061 | 0.05061 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | -0.280 |
Cl2 | 0.000 | 0.000 | 1.977 |
F3 | 0.000 | 1.715 | -0.313 |
F4 | 1.715 | 0.000 | -0.313 |
F5 | 0.000 | -1.715 | -0.313 |
F6 | -1.715 | 0.000 | -0.313 |
F7 | 0.000 | 0.000 | -1.983 |
S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 2.2573 | 1.7151 | 1.7151 | 1.7151 | 1.7151 | 1.7025 | Cl2 | 2.2573 | 2.8613 | 2.8613 | 2.8613 | 2.8613 | 3.9598 | F3 | 1.7151 | 2.8613 | 2.4251 | 3.4296 | 2.4251 | 2.3931 | F4 | 1.7151 | 2.8613 | 2.4251 | 2.4251 | 3.4296 | 2.3931 | F5 | 1.7151 | 2.8613 | 3.4296 | 2.4251 | 2.4251 | 2.3931 | F6 | 1.7151 | 2.8613 | 2.4251 | 3.4296 | 2.4251 | 2.3931 | F7 | 1.7025 | 3.9598 | 2.3931 | 2.3931 | 2.3931 | 2.3931 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | F3 | 91.107 | Cl2 | S1 | F4 | 91.107 | |
Cl2 | S1 | F5 | 91.107 | Cl2 | S1 | F6 | 91.107 | |
Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.979 | |
F3 | S1 | F5 | 177.785 | F3 | S1 | F6 | 89.979 | |
F3 | S1 | F7 | 88.893 | F4 | S1 | F5 | 89.979 | |
F4 | S1 | F6 | 177.785 | F4 | S1 | F7 | 88.893 | |
F5 | S1 | F6 | 89.979 | F5 | S1 | F7 | 88.893 | |
F6 | S1 | F7 | 88.893 |