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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 | -1792.845366 |
| Energy at 298.15K | -1792.833979 |
| HF Energy | -1789.067838 |
| Nuclear repulsion energy | 1501.146837 |
| 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 | 1064 | 1002 | 0.00 | 2.24 | 0.09 | 0.16 |
| 2 | A1 | 786 | 740 | 0.00 | 21.11 | 0.00 | 0.01 |
| 3 | A1 | 697 | 657 | 0.00 | 4.04 | 0.45 | 0.62 |
| 4 | A1 | 305 | 288 | 0.00 | 5.98 | 0.23 | 0.38 |
| 5 | B1 | 135 | 127 | 0.00 | 0.00 | 0.00 | 0.00 |
| 6 | B2 | 940 | 886 | 695.98 | 0.00 | 0.00 | 0.00 |
| 7 | B2 | 760 | 716 | 11.18 | 0.00 | 0.00 | 0.00 |
| 8 | B2 | 600 | 565 | 281.76 | 0.00 | 0.00 | 0.00 |
| 9 | E1 | 1096 | 1033 | 746.06 | 0.00 | 0.00 | 0.00 |
| 9 | E1 | 1096 | 1033 | 746.06 | 0.00 | 0.00 | 0.00 |
| 10 | E1 | 605 | 570 | 31.30 | 0.00 | 0.00 | 0.00 |
| 10 | E1 | 605 | 570 | 31.30 | 0.00 | 0.00 | 0.00 |
| 11 | E1 | 452 | 425 | 4.29 | 0.00 | 0.00 | 0.00 |
| 11 | E1 | 452 | 425 | 4.29 | 0.00 | 0.00 | 0.00 |
| 12 | E1 | 211 | 199 | 0.56 | 0.00 | 0.00 | 0.00 |
| 12 | E1 | 211 | 199 | 0.56 | 0.00 | 0.00 | 0.00 |
| 13 | E2 | 723 | 682 | 0.00 | 3.19 | 0.75 | 0.86 |
| 13 | E2 | 723 | 682 | 0.00 | 3.19 | 0.75 | 0.86 |
| 14 | E2 | 537 | 506 | 0.00 | 0.80 | 0.75 | 0.86 |
| 14 | E2 | 537 | 506 | 0.00 | 0.80 | 0.75 | 0.86 |
| 15 | E2 | 380 | 358 | 0.00 | 0.02 | 0.75 | 0.86 |
| 15 | E2 | 380 | 358 | 0.00 | 0.02 | 0.75 | 0.86 |
| 16 | E3 | 1018 | 959 | 0.00 | 1.37 | 0.75 | 0.86 |
| 16 | E3 | 1018 | 959 | 0.00 | 1.37 | 0.75 | 0.86 |
| 17 | E3 | 617 | 582 | 0.00 | 0.07 | 0.75 | 0.86 |
| 17 | E3 | 617 | 582 | 0.00 | 0.07 | 0.75 | 0.86 |
| 18 | E3 | 458 | 431 | 0.00 | 1.90 | 0.75 | 0.86 |
| 18 | E3 | 458 | 431 | 0.00 | 1.90 | 0.75 | 0.86 |
| 19 | E3 | 293 | 276 | 0.00 | 0.45 | 0.75 | 0.86 |
| 19 | E3 | 293 | 276 | 0.00 | 0.45 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 0.04292 | 0.02240 | 0.02240 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.126 |
| S2 | 0.000 | 0.000 | -1.126 |
| F3 | 0.000 | 1.608 | 1.131 |
| F4 | -1.608 | 0.000 | 1.131 |
| F5 | 0.000 | -1.608 | 1.131 |
| F6 | 1.608 | 0.000 | 1.131 |
| F7 | 0.000 | 0.000 | 2.718 |
| F8 | 1.137 | 1.137 | -1.131 |
| F9 | 1.137 | -1.137 | -1.131 |
| F10 | -1.137 | -1.137 | -1.131 |
| F11 | -1.137 | 1.137 | -1.131 |
| F12 | 0.000 | 0.000 | -2.718 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.2518 | 1.6076 | 1.6076 | 1.6076 | 1.6076 | 1.5918 | 2.7709 | 2.7709 | 2.7709 | 2.7709 | 3.8436 | S2 | 2.2518 | 2.7709 | 2.7709 | 2.7709 | 2.7709 | 3.8436 | 1.6076 | 1.6076 | 1.6076 | 1.6076 | 1.5918 | F3 | 1.6076 | 2.7709 | 2.2735 | 3.2153 | 2.2735 | 2.2588 | 2.5749 | 3.7337 | 3.7337 | 2.5749 | 4.1709 | F4 | 1.6076 | 2.7709 | 2.2735 | 2.2735 | 3.2153 | 2.2588 | 3.7337 | 3.7337 | 2.5749 | 2.5749 | 4.1709 | F5 | 1.6076 | 2.7709 | 3.2153 | 2.2735 | 2.2735 | 2.2588 | 3.7337 | 2.5749 | 2.5749 | 3.7337 | 4.1709 | F6 | 1.6076 | 2.7709 | 2.2735 | 3.2153 | 2.2735 | 2.2588 | 2.5749 | 2.5749 | 3.7337 | 3.7337 | 4.1709 | F7 | 1.5918 | 3.8436 | 2.2588 | 2.2588 | 2.2588 | 2.2588 | 4.1709 | 4.1709 | 4.1709 | 4.1709 | 5.4354 | F8 | 2.7709 | 1.6076 | 2.5749 | 3.7337 | 3.7337 | 2.5749 | 4.1709 | 2.2735 | 3.2153 | 2.2735 | 2.2588 | F9 | 2.7709 | 1.6076 | 3.7337 | 3.7337 | 2.5749 | 2.5749 | 4.1709 | 2.2735 | 2.2735 | 3.2153 | 2.2588 | F10 | 2.7709 | 1.6076 | 3.7337 | 2.5749 | 2.5749 | 3.7337 | 4.1709 | 3.2153 | 2.2735 | 2.2735 | 2.2588 | F11 | 2.7709 | 1.6076 | 2.5749 | 2.5749 | 3.7337 | 3.7337 | 4.1709 | 2.2735 | 3.2153 | 2.2735 | 2.2588 | F12 | 3.8436 | 1.5918 | 4.1709 | 4.1709 | 4.1709 | 4.1709 | 5.4354 | 2.2588 | 2.2588 | 2.2588 | 2.2588 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.546 | S1 | S2 | F9 | 90.546 | |
| S1 | S2 | F10 | 90.546 | S1 | S2 | F11 | 90.546 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.546 | |
| S2 | S1 | F4 | 90.546 | S2 | S1 | F5 | 90.546 | |
| S2 | S1 | F6 | 90.546 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.995 | F3 | S1 | F5 | 178.908 | |
| F3 | S1 | F6 | 89.995 | F3 | S1 | F7 | 89.454 | |
| F4 | S1 | F5 | 89.995 | F4 | S1 | F6 | 178.908 | |
| F4 | S1 | F7 | 89.454 | F5 | S1 | F6 | 89.995 | |
| F5 | S1 | F7 | 89.454 | F6 | S1 | F7 | 89.454 | |
| F8 | S2 | F9 | 89.995 | F8 | S2 | F10 | 178.908 | |
| F8 | S2 | F11 | 89.995 | F8 | S2 | F12 | 89.454 | |
| F9 | S2 | F10 | 89.995 | F9 | S2 | F11 | 178.908 | |
| F9 | S2 | F12 | 89.454 | F10 | S2 | F11 | 89.995 | |
| F10 | S2 | F12 | 89.454 | F11 | S2 | F12 | 89.454 |