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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 | -1347.834654 |
| Energy at 298.15K | -1347.837704 |
| HF Energy | -1347.041454 |
| Nuclear repulsion energy | 591.939970 |
| 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 | 893 | 852 | 262.38 | |||
| 2 | A1 | 648 | 619 | 1.58 | |||
| 3 | A1 | 483 | 461 | 149.36 | |||
| 4 | A1 | 287 | 274 | 1.22 | |||
| 5 | B1 | 372 | 355 | 0.00 | |||
| 6 | B2 | 649 | 619 | 0.00 | |||
| 7 | B2 | 233 | 222 | 0.00 | |||
| 8 | E | 940 | 898 | 199.45 | |||
| 8 | E | 940 | 898 | 199.45 | |||
| 9 | E | 434 | 414 | 30.97 | |||
| 9 | E | 434 | 414 | 30.97 | |||
| 10 | E | 311 | 297 | 5.14 | |||
| 10 | E | 311 | 297 | 5.14 | |||
| 11 | E | 169 | 161 | 0.86 | |||
| 11 | E | 169 | 161 | 0.86 |
| A | B | C |
|---|---|---|
| 0.07934 | 0.04982 | 0.04982 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | -0.329 |
| Cl2 | 0.000 | 0.000 | 2.045 |
| F3 | 0.000 | 1.672 | -0.325 |
| F4 | 1.672 | 0.000 | -0.325 |
| F5 | 0.000 | -1.672 | -0.325 |
| F6 | -1.672 | 0.000 | -0.325 |
| F7 | 0.000 | 0.000 | -1.978 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.3743 | 1.6721 | 1.6721 | 1.6721 | 1.6721 | 1.6491 | Cl2 | 2.3743 | 2.9009 | 2.9009 | 2.9009 | 2.9009 | 4.0233 | F3 | 1.6721 | 2.9009 | 2.3648 | 3.3443 | 2.3648 | 2.3512 | F4 | 1.6721 | 2.9009 | 2.3648 | 2.3648 | 3.3443 | 2.3512 | F5 | 1.6721 | 2.9009 | 3.3443 | 2.3648 | 2.3648 | 2.3512 | F6 | 1.6721 | 2.9009 | 2.3648 | 3.3443 | 2.3648 | 2.3512 | F7 | 1.6491 | 4.0233 | 2.3512 | 2.3512 | 2.3512 | 2.3512 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 89.870 | Cl2 | S1 | F4 | 89.870 | |
| Cl2 | S1 | F5 | 89.870 | Cl2 | S1 | F6 | 89.870 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 90.000 | |
| F3 | S1 | F5 | 179.740 | F3 | S1 | F6 | 90.000 | |
| F3 | S1 | F7 | 90.130 | F4 | S1 | F5 | 90.000 | |
| F4 | S1 | F6 | 179.740 | F4 | S1 | F7 | 90.130 | |
| F5 | S1 | F6 | 90.000 | F5 | S1 | F7 | 90.130 | |
| F6 | S1 | F7 | 90.130 |