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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 | -1355.199854 |
| Energy at 298.15K | -1355.204092 |
| HF Energy | -1354.000733 |
| Nuclear repulsion energy | 634.189262 |
| 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 | 912 | 856 | 405.69 | |||
| 2 | A1 | 727 | 683 | 2.76 | |||
| 3 | A1 | 602 | 565 | 105.35 | |||
| 4 | A1 | 407 | 382 | 1.16 | |||
| 5 | B1 | 486 | 456 | 0.00 | |||
| 6 | B2 | 677 | 635 | 0.00 | |||
| 7 | B2 | 333 | 312 | 0.00 | |||
| 8 | E | 993 | 932 | 345.69 | |||
| 8 | E | 993 | 932 | 345.69 | |||
| 9 | E | 560 | 526 | 20.62 | |||
| 9 | E | 560 | 526 | 20.62 | |||
| 10 | E | 429 | 402 | 2.12 | |||
| 10 | E | 429 | 402 | 2.12 | |||
| 11 | E | 261 | 245 | 0.06 | |||
| 11 | E | 261 | 245 | 0.06 |
| A | B | C |
|---|---|---|
| 0.08720 | 0.05954 | 0.05954 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | -0.254 |
| Cl2 | 0.000 | 0.000 | 1.806 |
| F3 | 0.000 | 1.595 | -0.280 |
| F4 | 1.595 | 0.000 | -0.280 |
| F5 | 0.000 | -1.595 | -0.280 |
| F6 | -1.595 | 0.000 | -0.280 |
| F7 | 0.000 | 0.000 | -1.841 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0596 | 1.5952 | 1.5952 | 1.5952 | 1.5952 | 1.5879 | Cl2 | 2.0596 | 2.6256 | 2.6256 | 2.6256 | 2.6256 | 3.6475 | F3 | 1.5952 | 2.6256 | 2.2556 | 3.1899 | 2.2556 | 2.2323 | F4 | 1.5952 | 2.6256 | 2.2556 | 2.2556 | 3.1899 | 2.2323 | F5 | 1.5952 | 2.6256 | 3.1899 | 2.2556 | 2.2556 | 2.2323 | F6 | 1.5952 | 2.6256 | 2.2556 | 3.1899 | 2.2556 | 2.2323 | F7 | 1.5879 | 3.6475 | 2.2323 | 2.2323 | 2.2323 | 2.2323 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 90.937 | Cl2 | S1 | F4 | 90.937 | |
| Cl2 | S1 | F5 | 90.937 | Cl2 | S1 | F6 | 90.937 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.985 | |
| F3 | S1 | F5 | 178.127 | F3 | S1 | F6 | 89.985 | |
| F3 | S1 | F7 | 89.063 | F4 | S1 | F5 | 89.985 | |
| F4 | S1 | F6 | 178.127 | F4 | S1 | F7 | 89.063 | |
| F5 | S1 | F6 | 89.985 | F5 | S1 | F7 | 89.063 | |
| F6 | S1 | F7 | 89.063 |