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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 | -1791.331706 |
| Energy at 298.15K | |
| HF Energy | -1789.085138 |
| Nuclear repulsion energy | 1455.522663 |
| 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 | 958 | 907 | 0.00 | |||
| 2 | A1 | 707 | 669 | 0.00 | |||
| 3 | A1 | 624 | 591 | 0.00 | |||
| 4 | A1 | 257 | 243 | 0.00 | |||
| 5 | B1 | 112 | 106 | 0.00 | |||
| 6 | B2 | 870 | 824 | 621.35 | |||
| 7 | B2 | 687 | 651 | 2.60 | |||
| 8 | B2 | 552 | 523 | 247.64 | |||
| 9 | E1 | 1001 | 948 | 627.54 | |||
| 9 | E1 | 1001 | 948 | 627.54 | |||
| 10 | E1 | 545 | 516 | 27.96 | |||
| 10 | E1 | 545 | 516 | 27.96 | |||
| 11 | E1 | 404 | 383 | 2.68 | |||
| 11 | E1 | 404 | 383 | 2.68 | |||
| 12 | E1 | 184 | 174 | 0.57 | |||
| 12 | E1 | 184 | 174 | 0.57 | |||
| 13 | E2 | 663 | 628 | 0.00 | |||
| 13 | E2 | 663 | 628 | 0.00 | |||
| 14 | E2 | 478 | 453 | 0.00 | |||
| 14 | E2 | 478 | 453 | 0.00 | |||
| 15 | E2 | 336 | 319 | 0.00 | |||
| 15 | E2 | 336 | 319 | 0.00 | |||
| 16 | E3 | 936 | 887 | 0.00 | |||
| 16 | E3 | 936 | 887 | 0.00 | |||
| 17 | E3 | 556 | 526 | 0.00 | |||
| 17 | E3 | 556 | 526 | 0.00 | |||
| 18 | E3 | 406 | 385 | 0.00 | |||
| 18 | E3 | 406 | 385 | 0.00 | |||
| 19 | E3 | 254 | 240 | 0.00 | |||
| 19 | E3 | 254 | 240 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04248 | 0.02202 | 0.02202 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.138 |
| S2 | 0.000 | 0.000 | -1.138 |
| F3 | 0.000 | 1.616 | 1.144 |
| F4 | -1.616 | 0.000 | 1.144 |
| F5 | 0.000 | -1.616 | 1.144 |
| F6 | 1.616 | 0.000 | 1.144 |
| F7 | 0.000 | 0.000 | 2.741 |
| F8 | 1.143 | 1.143 | -1.144 |
| F9 | 1.143 | -1.143 | -1.144 |
| F10 | -1.143 | -1.143 | -1.144 |
| F11 | -1.143 | 1.143 | -1.144 |
| F12 | 0.000 | 0.000 | -2.741 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.2769 | 1.6159 | 1.6159 | 1.6159 | 1.6159 | 1.6024 | 2.7964 | 2.7964 | 2.7964 | 2.7964 | 3.8793 | S2 | 2.2769 | 2.7964 | 2.7964 | 2.7964 | 2.7964 | 3.8793 | 1.6159 | 1.6159 | 1.6159 | 1.6159 | 1.6024 | F3 | 1.6159 | 2.7964 | 2.2853 | 3.2318 | 2.2853 | 2.2720 | 2.6005 | 3.7614 | 3.7614 | 2.6005 | 4.2073 | F4 | 1.6159 | 2.7964 | 2.2853 | 2.2853 | 3.2318 | 2.2720 | 3.7614 | 3.7614 | 2.6005 | 2.6005 | 4.2073 | F5 | 1.6159 | 2.7964 | 3.2318 | 2.2853 | 2.2853 | 2.2720 | 3.7614 | 2.6005 | 2.6005 | 3.7614 | 4.2073 | F6 | 1.6159 | 2.7964 | 2.2853 | 3.2318 | 2.2853 | 2.2720 | 2.6005 | 2.6005 | 3.7614 | 3.7614 | 4.2073 | F7 | 1.6024 | 3.8793 | 2.2720 | 2.2720 | 2.2720 | 2.2720 | 4.2073 | 4.2073 | 4.2073 | 4.2073 | 5.4817 | F8 | 2.7964 | 1.6159 | 2.6005 | 3.7614 | 3.7614 | 2.6005 | 4.2073 | 2.2853 | 3.2318 | 2.2853 | 2.2720 | F9 | 2.7964 | 1.6159 | 3.7614 | 3.7614 | 2.6005 | 2.6005 | 4.2073 | 2.2853 | 2.2853 | 3.2318 | 2.2720 | F10 | 2.7964 | 1.6159 | 3.7614 | 2.6005 | 2.6005 | 3.7614 | 4.2073 | 3.2318 | 2.2853 | 2.2853 | 2.2720 | F11 | 2.7964 | 1.6159 | 2.6005 | 2.6005 | 3.7614 | 3.7614 | 4.2073 | 2.2853 | 3.2318 | 2.2853 | 2.2720 | F12 | 3.8793 | 1.6024 | 4.2073 | 4.2073 | 4.2073 | 4.2073 | 5.4817 | 2.2720 | 2.2720 | 2.2720 | 2.2720 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.188 | S1 | S2 | F9 | 90.188 | |
| S1 | S2 | F10 | 90.188 | S1 | S2 | F11 | 90.188 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.188 | |
| S2 | S1 | F4 | 90.188 | S2 | S1 | F5 | 90.188 | |
| S2 | S1 | F6 | 90.188 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.999 | F3 | S1 | F5 | 179.623 | |
| F3 | S1 | F6 | 89.999 | F3 | S1 | F7 | 89.812 | |
| F4 | S1 | F5 | 89.999 | F4 | S1 | F6 | 179.623 | |
| F4 | S1 | F7 | 89.812 | F5 | S1 | F6 | 89.999 | |
| F5 | S1 | F7 | 89.812 | F6 | S1 | F7 | 89.812 | |
| F8 | S2 | F9 | 89.999 | F8 | S2 | F10 | 179.623 | |
| F8 | S2 | F11 | 89.999 | F8 | S2 | F12 | 89.812 | |
| F9 | S2 | F10 | 89.999 | F9 | S2 | F11 | 179.623 | |
| F9 | S2 | F12 | 89.812 | F10 | S2 | F11 | 89.999 | |
| F10 | S2 | F12 | 89.812 | F11 | S2 | F12 | 89.812 |