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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 | D4D | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -1783.734344 |
| Energy at 298.15K | |
| HF Energy | -1783.233509 |
| Nuclear repulsion energy | 1378.502403 |
| 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 | 480 | 457 | 0.00 | |||
| 2 | A1 | 164 | 157 | 0.00 | |||
| 3 | B1 | 38 | 36 | 0.00 | |||
| 4 | B2 | 401 | 382 | 328.86 | |||
| 5 | E1 | 902 | 859 | 353.03 | |||
| 6 | E1 | 902 | 859 | 353.03 | |||
| 7 | E2 | 901 | 857 | 0.00 | |||
| 8 | E2 | 853 | 812 | 370.44 | |||
| 9 | E2 | 611 | 582 | 0.00 | |||
| 9 | E2 | 611 | 582 | 0.00 | |||
| 10 | E2 | 609 | 580 | 0.00 | |||
| 10 | E2 | 596 | 567 | 30.51 | |||
| 11 | E2 | 398 | 378 | 26.98 | |||
| 11 | E2 | 398 | 378 | 26.98 | |||
| 12 | E2 | 393 | 375 | 0.00 | |||
| 12 | E2 | 393 | 375 | 0.00 | |||
| 13 | E2 | 335 | 319 | 0.00 | |||
| 13 | E2 | 335 | 319 | 0.00 | |||
| 14 | E2 | 264 | 251 | 0.00 | |||
| 14 | E2 | 264 | 251 | 0.00 | |||
| 15 | E2 | 263 | 251 | 4.21 | |||
| 15 | E2 | 263 | 251 | 4.21 | |||
| 16 | E2 | 203 | 193 | 0.00 | |||
| 16 | E2 | 203 | 193 | 0.00 | |||
| 17 | E2 | 123 | 117 | 0.00 | |||
| 17 | E2 | 123 | 117 | 0.00 | |||
| 18 | E2 | 89 | 84 | 0.74 | |||
| 18 | E2 | 89 | 84 | 0.74 | |||
| 19 | E3 | 849 | 808 | 0.00 | |||
| 19 | E3 | 849 | 808 | 0.00 |
| A | B | C |
|---|---|---|
| 0.03871 | 0.01946 | 0.01946 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.252 |
| S2 | 0.000 | 0.000 | -1.252 |
| F3 | 0.000 | 1.693 | 1.226 |
| F4 | -1.693 | 0.000 | 1.226 |
| F5 | 0.000 | -1.693 | 1.226 |
| F6 | 1.693 | 0.000 | 1.226 |
| F7 | 0.000 | 0.000 | 2.901 |
| F8 | 1.197 | 1.197 | -1.226 |
| F9 | 1.197 | -1.197 | -1.226 |
| F10 | -1.197 | -1.197 | -1.226 |
| F11 | -1.197 | 1.197 | -1.226 |
| F12 | 0.000 | 0.000 | -2.901 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.5049 | 1.6929 | 1.6929 | 1.6929 | 1.6929 | 1.6489 | 3.0012 | 3.0012 | 3.0012 | 3.0012 | 4.1537 | S2 | 2.5049 | 3.0012 | 3.0012 | 3.0012 | 3.0012 | 4.1537 | 1.6929 | 1.6929 | 1.6929 | 1.6929 | 1.6489 | F3 | 1.6929 | 3.0012 | 2.3938 | 3.3854 | 2.3938 | 2.3816 | 2.7730 | 3.9741 | 3.9741 | 2.7730 | 4.4608 | F4 | 1.6929 | 3.0012 | 2.3938 | 2.3938 | 3.3854 | 2.3816 | 3.9741 | 3.9741 | 2.7730 | 2.7730 | 4.4608 | F5 | 1.6929 | 3.0012 | 3.3854 | 2.3938 | 2.3938 | 2.3816 | 3.9741 | 2.7730 | 2.7730 | 3.9741 | 4.4608 | F6 | 1.6929 | 3.0012 | 2.3938 | 3.3854 | 2.3938 | 2.3816 | 2.7730 | 2.7730 | 3.9741 | 3.9741 | 4.4608 | F7 | 1.6489 | 4.1537 | 2.3816 | 2.3816 | 2.3816 | 2.3816 | 4.4608 | 4.4608 | 4.4608 | 4.4608 | 5.8026 | F8 | 3.0012 | 1.6929 | 2.7730 | 3.9741 | 3.9741 | 2.7730 | 4.4608 | 2.3938 | 3.3854 | 2.3938 | 2.3816 | F9 | 3.0012 | 1.6929 | 3.9741 | 3.9741 | 2.7730 | 2.7730 | 4.4608 | 2.3938 | 2.3938 | 3.3854 | 2.3816 | F10 | 3.0012 | 1.6929 | 3.9741 | 2.7730 | 2.7730 | 3.9741 | 4.4608 | 3.3854 | 2.3938 | 2.3938 | 2.3816 | F11 | 3.0012 | 1.6929 | 2.7730 | 2.7730 | 3.9741 | 3.9741 | 4.4608 | 2.3938 | 3.3854 | 2.3938 | 2.3816 | F12 | 4.1537 | 1.6489 | 4.4608 | 4.4608 | 4.4608 | 4.4608 | 5.8026 | 2.3816 | 2.3816 | 2.3816 | 2.3816 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 89.102 | S1 | S2 | F9 | 89.102 | |
| S1 | S2 | F10 | 89.102 | S1 | S2 | F11 | 89.102 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 89.102 | |
| S2 | S1 | F4 | 89.102 | S2 | S1 | F5 | 89.102 | |
| S2 | S1 | F6 | 89.102 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.986 | F3 | S1 | F5 | 178.203 | |
| F3 | S1 | F6 | 89.986 | F3 | S1 | F7 | 90.898 | |
| F4 | S1 | F5 | 89.986 | F4 | S1 | F6 | 178.203 | |
| F4 | S1 | F7 | 90.898 | F5 | S1 | F6 | 89.986 | |
| F5 | S1 | F7 | 90.898 | F6 | S1 | F7 | 90.898 | |
| F8 | S2 | F9 | 89.986 | F8 | S2 | F10 | 178.203 | |
| F8 | S2 | F11 | 89.986 | F8 | S2 | F12 | 90.898 | |
| F9 | S2 | F10 | 89.986 | F9 | S2 | F11 | 178.203 | |
| F9 | S2 | F12 | 90.898 | F10 | S2 | F11 | 89.986 | |
| F10 | S2 | F12 | 90.898 | F11 | S2 | F12 | 90.898 |