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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 | -1791.369592 |
| Energy at 298.15K | |
| HF Energy | -1789.080416 |
| Nuclear repulsion energy | 1448.868059 |
| 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 | 935 | 888 | 0.00 | |||
| 2 | A1 | 685 | 651 | 0.00 | |||
| 3 | A1 | 611 | 580 | 0.00 | |||
| 4 | A1 | 248 | 235 | 0.00 | |||
| 5 | B1 | 109 | 103 | 0.00 | |||
| 6 | B2 | 851 | 809 | 628.12 | |||
| 7 | B2 | 667 | 634 | 1.90 | |||
| 8 | B2 | 543 | 516 | 234.14 | |||
| 9 | E1 | 972 | 924 | 631.94 | |||
| 9 | E1 | 972 | 924 | 631.94 | |||
| 10 | E1 | 535 | 508 | 23.22 | |||
| 10 | E1 | 535 | 508 | 23.22 | |||
| 11 | E1 | 395 | 376 | 2.37 | |||
| 11 | E1 | 395 | 376 | 2.37 | |||
| 12 | E1 | 180 | 171 | 0.49 | |||
| 12 | E1 | 180 | 171 | 0.49 | |||
| 13 | E2 | 645 | 613 | 0.00 | |||
| 13 | E2 | 645 | 613 | 0.00 | |||
| 14 | E2 | 470 | 447 | 0.00 | |||
| 14 | E2 | 470 | 447 | 0.00 | |||
| 15 | E2 | 328 | 311 | 0.00 | |||
| 15 | E2 | 328 | 311 | 0.00 | |||
| 16 | E3 | 905 | 860 | 0.00 | |||
| 16 | E3 | 905 | 860 | 0.00 | |||
| 17 | E3 | 545 | 518 | 0.00 | |||
| 17 | E3 | 545 | 518 | 0.00 | |||
| 18 | E3 | 397 | 378 | 0.00 | |||
| 18 | E3 | 397 | 378 | 0.00 | |||
| 19 | E3 | 246 | 234 | 0.00 | |||
| 19 | E3 | 246 | 234 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04207 | 0.02182 | 0.02182 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.145 |
| S2 | 0.000 | 0.000 | -1.145 |
| F3 | 0.000 | 1.624 | 1.148 |
| F4 | -1.624 | 0.000 | 1.148 |
| F5 | 0.000 | -1.624 | 1.148 |
| F6 | 1.624 | 0.000 | 1.148 |
| F7 | 0.000 | 0.000 | 2.752 |
| F8 | 1.148 | 1.148 | -1.148 |
| F9 | 1.148 | -1.148 | -1.148 |
| F10 | -1.148 | -1.148 | -1.148 |
| F11 | -1.148 | 1.148 | -1.148 |
| F12 | 0.000 | 0.000 | -2.752 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.2908 | 1.6237 | 1.6237 | 1.6237 | 1.6237 | 1.6069 | 2.8102 | 2.8102 | 2.8102 | 2.8102 | 3.8976 | S2 | 2.2908 | 2.8102 | 2.8102 | 2.8102 | 2.8102 | 3.8976 | 1.6237 | 1.6237 | 1.6237 | 1.6237 | 1.6069 | F3 | 1.6237 | 2.8102 | 2.2962 | 3.2474 | 2.2962 | 2.2824 | 2.6111 | 3.7782 | 3.7782 | 2.6111 | 4.2249 | F4 | 1.6237 | 2.8102 | 2.2962 | 2.2962 | 3.2474 | 2.2824 | 3.7782 | 3.7782 | 2.6111 | 2.6111 | 4.2249 | F5 | 1.6237 | 2.8102 | 3.2474 | 2.2962 | 2.2962 | 2.2824 | 3.7782 | 2.6111 | 2.6111 | 3.7782 | 4.2249 | F6 | 1.6237 | 2.8102 | 2.2962 | 3.2474 | 2.2962 | 2.2824 | 2.6111 | 2.6111 | 3.7782 | 3.7782 | 4.2249 | F7 | 1.6069 | 3.8976 | 2.2824 | 2.2824 | 2.2824 | 2.2824 | 4.2249 | 4.2249 | 4.2249 | 4.2249 | 5.5045 | F8 | 2.8102 | 1.6237 | 2.6111 | 3.7782 | 3.7782 | 2.6111 | 4.2249 | 2.2962 | 3.2474 | 2.2962 | 2.2824 | F9 | 2.8102 | 1.6237 | 3.7782 | 3.7782 | 2.6111 | 2.6111 | 4.2249 | 2.2962 | 2.2962 | 3.2474 | 2.2824 | F10 | 2.8102 | 1.6237 | 3.7782 | 2.6111 | 2.6111 | 3.7782 | 4.2249 | 3.2474 | 2.2962 | 2.2962 | 2.2824 | F11 | 2.8102 | 1.6237 | 2.6111 | 2.6111 | 3.7782 | 3.7782 | 4.2249 | 2.2962 | 3.2474 | 2.2962 | 2.2824 | F12 | 3.8976 | 1.6069 | 4.2249 | 4.2249 | 4.2249 | 4.2249 | 5.5045 | 2.2824 | 2.2824 | 2.2824 | 2.2824 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.100 | S1 | S2 | F9 | 90.100 | |
| S1 | S2 | F10 | 90.100 | S1 | S2 | F11 | 90.100 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.100 | |
| S2 | S1 | F4 | 90.100 | S2 | S1 | F5 | 90.100 | |
| S2 | S1 | F6 | 90.100 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 90.000 | F3 | S1 | F5 | 179.799 | |
| F3 | S1 | F6 | 90.000 | F3 | S1 | F7 | 89.900 | |
| F4 | S1 | F5 | 90.000 | F4 | S1 | F6 | 179.799 | |
| F4 | S1 | F7 | 89.900 | F5 | S1 | F6 | 90.000 | |
| F5 | S1 | F7 | 89.900 | F6 | S1 | F7 | 89.900 | |
| F8 | S2 | F9 | 90.000 | F8 | S2 | F10 | 179.799 | |
| F8 | S2 | F11 | 90.000 | F8 | S2 | F12 | 89.900 | |
| F9 | S2 | F10 | 90.000 | F9 | S2 | F11 | 179.799 | |
| F9 | S2 | F12 | 89.900 | F10 | S2 | F11 | 90.000 | |
| F10 | S2 | F12 | 89.900 | F11 | S2 | F12 | 89.900 |