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 | -144.070512 |
Energy at 298.15K | -144.072702 |
HF Energy | -143.354357 |
Nuclear repulsion energy | 208.360938 |
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 | 662 | 639 | 234.58 | |||
2 | A1 | 505 | 488 | 0.02 | |||
3 | A1 | 404 | 391 | 53.94 | |||
4 | A1 | 279 | 270 | 0.16 | |||
5 | B1 | 308 | 298 | 0.00 | |||
6 | B2 | 491 | 475 | 0.00 | |||
7 | B2 | 214 | 207 | 0.00 | |||
8 | E | 735 | 710 | 200.55 | |||
8 | E | 735 | 710 | 200.55 | |||
9 | E | 353 | 341 | 10.47 | |||
9 | E | 353 | 341 | 10.47 | |||
10 | E | 271 | 261 | 2.51 | |||
10 | E | 271 | 261 | 2.51 | |||
11 | E | 169 | 163 | 0.01 | |||
11 | E | 169 | 163 | 0.01 |
A | B | C |
---|---|---|
0.06775 | 0.04666 | 0.04666 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | -0.273 |
Cl2 | 0.000 | 0.000 | 2.037 |
F3 | 0.000 | 1.809 | -0.323 |
F4 | 1.809 | 0.000 | -0.323 |
F5 | 0.000 | -1.809 | -0.323 |
F6 | -1.809 | 0.000 | -0.323 |
F7 | 0.000 | 0.000 | -2.072 |
S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 2.3094 | 1.8101 | 1.8101 | 1.8101 | 1.8101 | 1.7991 | Cl2 | 2.3094 | 2.9734 | 2.9734 | 2.9734 | 2.9734 | 4.1085 | F3 | 1.8101 | 2.9734 | 2.5589 | 3.6189 | 2.5589 | 2.5166 | F4 | 1.8101 | 2.9734 | 2.5589 | 2.5589 | 3.6189 | 2.5166 | F5 | 1.8101 | 2.9734 | 3.6189 | 2.5589 | 2.5589 | 2.5166 | F6 | 1.8101 | 2.9734 | 2.5589 | 3.6189 | 2.5589 | 2.5166 | F7 | 1.7991 | 4.1085 | 2.5166 | 2.5166 | 2.5166 | 2.5166 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | S1 | F3 | 91.584 | Cl2 | S1 | F4 | 91.584 | |
Cl2 | S1 | F5 | 91.584 | Cl2 | S1 | F6 | 91.584 | |
Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.956 | |
F3 | S1 | F5 | 176.833 | F3 | S1 | F6 | 89.956 | |
F3 | S1 | F7 | 88.416 | F4 | S1 | F5 | 89.956 | |
F4 | S1 | F6 | 176.833 | F4 | S1 | F7 | 88.416 | |
F5 | S1 | F6 | 89.956 | F5 | S1 | F7 | 88.416 | |
F6 | S1 | F7 | 88.416 |