| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C4V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -895.570896 |
| Energy at 298.15K | -895.574104 |
| HF Energy | -894.514751 |
| Nuclear repulsion energy | 410.220066 |
| 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 | 903 | 866 | ||||
| 2 | A1 | 651 | 625 | ||||
| 3 | A1 | 520 | 499 | ||||
| 4 | B1 | 435 | 418 | ||||
| 5 | B2 | 624 | 598 | ||||
| 6 | B2 | 220 | 211 | ||||
| 7 | E | 890 | 854 | ||||
| 7 | E | 890 | 854 | ||||
| 8 | E | 489 | 469 | ||||
| 8 | E | 489 | 469 | ||||
| 9 | E | 335 | 321 | ||||
| 9 | E | 335 | 321 |
| A | B | C |
|---|---|---|
| 0.11800 | 0.11800 | 0.08335 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.211 |
| F2 | 0.000 | 0.000 | -1.369 |
| F3 | 0.000 | 1.631 | 0.248 |
| F4 | -1.631 | 0.000 | 0.248 |
| F5 | 0.000 | -1.631 | 0.248 |
| F6 | 1.631 | 0.000 | 0.248 |
| S1 | F2 | F3 | F4 | F5 | F6 | |
|---|---|---|---|---|---|---|
| S1 | 1.5805 | 1.6318 | 1.6318 | 1.6318 | 1.6318 | F2 | 1.5805 | 2.2974 | 2.2974 | 2.2974 | 2.2974 | F3 | 1.6318 | 2.2974 | 2.3071 | 3.2627 | 2.3071 | F4 | 1.6318 | 2.2974 | 2.3071 | 2.3071 | 3.2627 | F5 | 1.6318 | 2.2974 | 3.2627 | 2.3071 | 2.3071 | F6 | 1.6318 | 2.2974 | 2.3071 | 3.2627 | 2.3071 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 91.303 | F2 | S1 | F4 | 91.303 | |
| F2 | S1 | F5 | 91.303 | F2 | S1 | F6 | 91.303 | |
| F3 | S1 | F4 | 89.970 | F3 | S1 | F5 | 177.393 | |
| F3 | S1 | F6 | 89.970 | F4 | S1 | F5 | 89.970 | |
| F4 | S1 | F6 | 177.393 | F5 | S1 | F6 | 89.970 |