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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 | -1791.302957 |
| Energy at 298.15K | |
| HF Energy | -1789.086960 |
| Nuclear repulsion energy | 1457.748295 |
| 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 | 964 | 914 | 0.00 | |||
| 2 | A1 | 712 | 674 | 0.00 | |||
| 3 | A1 | 630 | 597 | 0.00 | |||
| 4 | A1 | 256 | 242 | 0.00 | |||
| 5 | B1 | 112 | 106 | 0.00 | |||
| 6 | B2 | 877 | 831 | 629.41 | |||
| 7 | B2 | 694 | 657 | 2.71 | |||
| 8 | B2 | 558 | 529 | 249.15 | |||
| 9 | E1 | 1007 | 954 | 638.89 | |||
| 9 | E1 | 1007 | 954 | 638.89 | |||
| 10 | E1 | 549 | 521 | 28.32 | |||
| 10 | E1 | 549 | 521 | 28.32 | |||
| 11 | E1 | 407 | 386 | 2.63 | |||
| 11 | E1 | 407 | 386 | 2.63 | |||
| 12 | E1 | 184 | 174 | 0.58 | |||
| 12 | E1 | 184 | 174 | 0.58 | |||
| 13 | E2 | 669 | 634 | 0.00 | |||
| 13 | E2 | 669 | 634 | 0.00 | |||
| 14 | E2 | 482 | 457 | 0.00 | |||
| 14 | E2 | 482 | 457 | 0.00 | |||
| 15 | E2 | 339 | 321 | 0.00 | |||
| 15 | E2 | 339 | 321 | 0.00 | |||
| 16 | E3 | 942 | 893 | 0.00 | |||
| 16 | E3 | 942 | 893 | 0.00 | |||
| 17 | E3 | 561 | 531 | 0.00 | |||
| 17 | E3 | 561 | 531 | 0.00 | |||
| 18 | E3 | 409 | 388 | 0.00 | |||
| 18 | E3 | 409 | 388 | 0.00 | |||
| 19 | E3 | 255 | 241 | 0.00 | |||
| 19 | E3 | 255 | 241 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04266 | 0.02206 | 0.02206 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.139 |
| S2 | 0.000 | 0.000 | -1.139 |
| F3 | 0.000 | 1.613 | 1.144 |
| F4 | -1.613 | 0.000 | 1.144 |
| F5 | 0.000 | -1.613 | 1.144 |
| F6 | 1.613 | 0.000 | 1.144 |
| F7 | 0.000 | 0.000 | 2.737 |
| F8 | 1.140 | 1.140 | -1.144 |
| F9 | 1.140 | -1.140 | -1.144 |
| F10 | -1.140 | -1.140 | -1.144 |
| F11 | -1.140 | 1.140 | -1.144 |
| F12 | 0.000 | 0.000 | -2.737 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.2775 | 1.6125 | 1.6125 | 1.6125 | 1.6125 | 1.5985 | 2.7946 | 2.7946 | 2.7946 | 2.7946 | 3.8761 | S2 | 2.2775 | 2.7946 | 2.7946 | 2.7946 | 2.7946 | 3.8761 | 1.6125 | 1.6125 | 1.6125 | 1.6125 | 1.5985 | F3 | 1.6125 | 2.7946 | 2.2804 | 3.2250 | 2.2804 | 2.2671 | 2.5992 | 3.7564 | 3.7564 | 2.5992 | 4.2027 | F4 | 1.6125 | 2.7946 | 2.2804 | 2.2804 | 3.2250 | 2.2671 | 3.7564 | 3.7564 | 2.5992 | 2.5992 | 4.2027 | F5 | 1.6125 | 2.7946 | 3.2250 | 2.2804 | 2.2804 | 2.2671 | 3.7564 | 2.5992 | 2.5992 | 3.7564 | 4.2027 | F6 | 1.6125 | 2.7946 | 2.2804 | 3.2250 | 2.2804 | 2.2671 | 2.5992 | 2.5992 | 3.7564 | 3.7564 | 4.2027 | F7 | 1.5985 | 3.8761 | 2.2671 | 2.2671 | 2.2671 | 2.2671 | 4.2027 | 4.2027 | 4.2027 | 4.2027 | 5.4746 | F8 | 2.7946 | 1.6125 | 2.5992 | 3.7564 | 3.7564 | 2.5992 | 4.2027 | 2.2804 | 3.2250 | 2.2804 | 2.2671 | F9 | 2.7946 | 1.6125 | 3.7564 | 3.7564 | 2.5992 | 2.5992 | 4.2027 | 2.2804 | 2.2804 | 3.2250 | 2.2671 | F10 | 2.7946 | 1.6125 | 3.7564 | 2.5992 | 2.5992 | 3.7564 | 4.2027 | 3.2250 | 2.2804 | 2.2804 | 2.2671 | F11 | 2.7946 | 1.6125 | 2.5992 | 2.5992 | 3.7564 | 3.7564 | 4.2027 | 2.2804 | 3.2250 | 2.2804 | 2.2671 | F12 | 3.8761 | 1.5985 | 4.2027 | 4.2027 | 4.2027 | 4.2027 | 5.4746 | 2.2671 | 2.2671 | 2.2671 | 2.2671 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.177 | S1 | S2 | F9 | 90.177 | |
| S1 | S2 | F10 | 90.177 | S1 | S2 | F11 | 90.177 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.177 | |
| S2 | S1 | F4 | 90.177 | S2 | S1 | F5 | 90.177 | |
| S2 | S1 | F6 | 90.177 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.999 | F3 | S1 | F5 | 179.646 | |
| F3 | S1 | F6 | 89.999 | F3 | S1 | F7 | 89.823 | |
| F4 | S1 | F5 | 89.999 | F4 | S1 | F6 | 179.646 | |
| F4 | S1 | F7 | 89.823 | F5 | S1 | F6 | 89.999 | |
| F5 | S1 | F7 | 89.823 | F6 | S1 | F7 | 89.823 | |
| F8 | S2 | F9 | 89.999 | F8 | S2 | F10 | 179.646 | |
| F8 | S2 | F11 | 89.999 | F8 | S2 | F12 | 89.823 | |
| F9 | S2 | F10 | 89.999 | F9 | S2 | F11 | 179.646 | |
| F9 | S2 | F12 | 89.823 | F10 | S2 | F11 | 89.999 | |
| F10 | S2 | F12 | 89.823 | F11 | S2 | F12 | 89.823 |